| Canonical Smiles | CC(CCC(=O)OC1C(C(C(C(O1)C(=O)O)O)O)O)C2CCC3C2(CCC4C3C(CC5C4(CCC(C5)O)C)O)C |
|---|---|
| IUPAC Name | (2S,3S,4S,5R,6S)-6-[(4R)-4-[(3R,5S,7R,8R,9S,10S,13R,14S,17R)-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid |
| InChIKey | ZTJBLIAPAIPNJE-BWGRGVIUSA-N |
| INCHI | 1S/C30H48O10/c1-14(4-7-21(33)39-28-25(36)23(34)24(35)26(40-28)27(37)38)17-5-6-18-22-19(9-11-30(17,18)3)29(2)10-8-16(31)12-15(29)13-20(22)32/h14-20,22-26,28,31-32,34-36H,4-13H2,1-3H3,(H,37,38)/t14-,15+,16-,17-,18+,19+,20-,22+,23+,24+,25-,26+,28-,29+,30-/m1/s1 |
| Isomeric SMILES | C[C@H](CCC(=O)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)C(=O)O)O)O)O)[C@H]2CC[C@@H]3[C@@]2(CC[C@H]4[C@H]3[C@@H](C[C@H]5[C@@]4(CC[C@H](C5)O)C)O)C |
| Molecular Weight | 568.70 |
| Reaxy-Rn | 32821869 |
| Reaxys-RN_link_address | https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=32821869&ln= |
Comprehensive hazard, handling, storage, and regulatory compliance document.
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View spec sheet →Taxonomy Tree
| Kingdom | Organic compounds |
|---|---|
| Superclass | Lipids and lipid-like molecules |
| Class | Steroids and steroid derivatives |
| Subclass | Steroidal glycosides |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Steroid glucuronide conjugates |
| Alternative Parents | Diterpene glycosides Dihydroxy bile acids, alcohols and derivatives 3-alpha-hydroxysteroids 7-hydroxysteroids Diterpenoids O-glucuronides Hexoses Beta hydroxy acids and derivatives Pyrans Oxanes Dicarboxylic acids and derivatives Secondary alcohols Carboxylic acid esters Cyclic alcohols and derivatives Carboxylic acids Polyols Oxacyclic compounds Acetals Carbonyl compounds Organic oxides Hydrocarbon derivatives |
| Molecular Framework | Aliphatic heteropolycyclic compounds |
| Substituents | Steroid-glucuronide-skeleton - Diterpene glycoside - Dihydroxy bile acid, alcohol, or derivatives - Hydroxy bile acid, alcohol, or derivatives - Bile acid, alcohol, or derivatives - Diterpenoid - 3-hydroxysteroid - 7-hydroxysteroid - 3-alpha-hydroxysteroid - Hydroxysteroid - Terpene glycoside - O-glucuronide - 1-o-glucuronide - Glucuronic acid or derivatives - Hexose monosaccharide - Beta-hydroxy acid - Dicarboxylic acid or derivatives - Monosaccharide - Oxane - Pyran - Hydroxy acid - Cyclic alcohol - Carboxylic acid ester - Secondary alcohol - Acetal - Organoheterocyclic compound - Oxacycle - Carboxylic acid - Carboxylic acid derivative - Polyol - Organic oxygen compound - Carbonyl group - Hydrocarbon derivative - Organic oxide - Alcohol - Organooxygen compound - Aliphatic heteropolycyclic compound |
| Description | This compound belongs to the class of organic compounds known as steroid glucuronide conjugates. These are sterol lipids containing a glucuronide moiety linked to the steroid skeleton. |
| External Descriptors | Not available |
| Solubility | DMSO: slightly soluble |
|---|---|
| Sensitivity | Moisture sensitive |
| Melt Point(°C) | >158° C (dec.) |
| Molecular Weight | 568.700 g/mol |
| XLogP3 | 3.400 |
| Hydrogen Bond Donor Count | 6 |
| Hydrogen Bond Acceptor Count | 10 |
| Rotatable Bond Count | 7 |
| Exact Mass | 568.325 Da |
| Monoisotopic Mass | 568.325 Da |
| Topological Polar Surface Area | 174.000 Ų |
| Heavy Atom Count | 40 |
| Formal Charge | 0 |
| Complexity | 959.000 |
| Isotope Atom Count | 0 |
| Defined Atom Stereocenter Count | 15 |
| 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 |
G2426449