Determine the necessary mass, volume, or concentration for preparing a solution.
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Moligand™, 10mM in DMSO Moligand™ for sensitive chromatographic and analytical workflows requiring minimal baseline interference.
Store at -80°C Ships Dry ice packs + Cold packs Check lot-specific COA for exact specifications.
SDS, COA, datasheet, and spec sheet available for download. Lot-specific COA accessible via lot number lookup.
Cited in 2 peer-reviewed publications across chromatography, organic synthesis, and cross-coupling reactions.
| ALogP | 0.8 |
|---|
| Canonical Smiles | CC(C)(CCCC(CC(=O)OC)(C(=O)OC1C2C3=CC4=C(C=C3CCN5C2(CCC5)C=C1OC)OCO4)O)O |
|---|---|
| IUPAC Name | 1-O-[(2S,3S,6R)-4-methoxy-16,18-dioxa-10-azapentacyclo[11.7.0.02,6.06,10.015,19]icosa-1(20),4,13,15(19)-tetraen-3-yl] 4-O-methyl (2R)-2-hydroxy-2-(4-hydroxy-4-methylpentyl)butanedioate |
| InChIKey | HYFHYPWGAURHIV-JFIAXGOJSA-N |
| INCHI | 1S/C29H39NO9/c1-27(2,33)8-5-10-29(34,16-23(31)36-4)26(32)39-25-22(35-3)15-28-9-6-11-30(28)12-7-18-13-20-21(38-17-37-20)14-19(18)24(25)28/h13-15,24-25,33-34H,5-12,16-17H2,1-4H3/t24-,25-,28+,29-/m1/s1 |
| Isomeric SMILES | CC(C)(CCC[C@@](CC(=O)OC)(C(=O)O[C@H]1[C@H]2C3=CC4=C(C=C3CCN5[C@@]2(CCC5)C=C1OC)OCO4)O)O |
| WGK Germany | 3 |
| RTECS | FK0260000 |
| UN Number | 1544 |
| Molecular Weight | 545.62 |
| Reaxy-Rn | 1064771 |
| Reaxys-RN_link_address | https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1064771&ln= |
Comprehensive hazard, handling, storage, and regulatory compliance document.
Download SDS →Lot-specific quality data. Enter your lot number to retrieve the exact COA.
Look up COA →Full quality attributes and acceptance criteria for this grade.
View spec sheet →Taxonomy Tree
| Kingdom | Organic compounds |
|---|---|
| Superclass | Alkaloids and derivatives |
| Class | Cephalotaxus alkaloids |
| Subclass | Not available |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Cephalotaxus alkaloids |
| Alternative Parents | Benzazepines Benzodioxoles Aralkylamines Azepines Fatty acid methyl esters Benzenoids Dicarboxylic acids and derivatives N-alkylpyrrolidines Tertiary alcohols Methyl esters Amino acids and derivatives Trialkylamines Acetals Oxacyclic compounds Azacyclic compounds Organic oxides Carbonyl compounds Organopnictogen compounds Hydrocarbon derivatives |
| Molecular Framework | Aromatic heteropolycyclic compounds |
| Substituents | Cephalotaxine - Cephalotaxus alkaloid skeleton - Benzazepine - Benzodioxole - Fatty acid methyl ester - Azepine - Fatty acid ester - Aralkylamine - N-alkylpyrrolidine - Benzenoid - Dicarboxylic acid or derivatives - Fatty acyl - Pyrrolidine - Methyl ester - Tertiary alcohol - Amino acid or derivatives - Carboxylic acid ester - Tertiary amine - Tertiary aliphatic amine - Acetal - Carboxylic acid derivative - Oxacycle - Azacycle - Organoheterocyclic compound - Hydrocarbon derivative - Alcohol - Carbonyl group - Organic oxide - Organopnictogen compound - Organic oxygen compound - Amine - Organic nitrogen compound - Organonitrogen compound - Organooxygen compound - Aromatic heteropolycyclic compound |
| Description | This compound belongs to the class of organic compounds known as cephalotaxus alkaloids. These are alkaloids with a structure based on the cephalotaxine skeleton, a tetracyclic 1,3-benzodioxole-containing compound which arises from the skeletal rearrangement of the hydroaromatic component of the Erythrina group. |
| External Descriptors | tertiary alcohol - organic heteropentacyclic compound - alkaloid ester - enol ether |
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| Molecular Weight | 545.600 g/mol |
|---|---|
| XLogP3 | 0.800 |
| Hydrogen Bond Donor Count | 2 |
| Hydrogen Bond Acceptor Count | 10 |
| Rotatable Bond Count | 11 |
| Exact Mass | 545.262 Da |
| Monoisotopic Mass | 545.262 Da |
| Topological Polar Surface Area | 124.000 Ų |
| Heavy Atom Count | 39 |
| Formal Charge | 0 |
| Complexity | 968.000 |
| Isotope Atom Count | 0 |
| Defined Atom Stereocenter Count | 4 |
| Undefined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| The total count of all stereochemical bonds | 0 |
| Covalently-Bonded Unit Count | 1 |
| 1. Xiaoyang Liang, Ping Liu, Wen Li, Long Binh Vong, Tingting Wang, Lujing Geng, Yue Zhou, Siyu Wang, Qiang Lu, Fengping Tan, Xinxing Wang, Nan Li. (2022) Dysfunction of DNA repair for boosted tumor cell cycle arrest based on NIR-II biodegradable Te-prussian blue nanorod. CHEMICAL ENGINEERING JOURNAL, [PMID:] [10.1016/j.cej.2022.140870] |
| 2. Zhanxia Zhang, Wei Cheng, Yongfu Pan, Lijun Jia. (2019) An anticancer agent-loaded PLGA nanomedicine with glutathione-response and targeted delivery for the treatment of lung cancer. Journal of Materials Chemistry B, 8 (4): (655-665). [PMID:31904073] [10.1039/C9TB02284H] |
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