17-β-ESTRADIOL 3,17-DIPROPIONATE - 10mM in DMSO , CAS No.113-38-2

CAS: 113-38-2 Cat. No.: E420679 Molecular Weight: 384.52 EC Number: 204-026-5

GRADE & PURITY 10mM in DMSO

Synonyms

(17.beta.)-Estra-1,3,5(10)-triene-3,17-diol 3,17-dipropionate | Agofollin | CHEBI:31560 | (17beta)-estra-1(10),2,4-triene-3,17-diyl dipropanoate | 1,3,5(10)-Estratriene-3,17.beta.-diol dipropionate | CCRIS 282 | Estradiol diproppionate | NCGC00159328-02 |

Storage

Store at -80°C

Shipped In

Dry ice packs + Cold packs

Specifications

Synonyms

(17.beta.)-Estra-1, 3, 5(10)-triene-3, 17-diol 3, 17-dipropionate | Agofollin | CHEBI:31560 | (17beta)-estra-1(10), 2, 4-triene-3, 17-diyl dipropanoate | 1, 3, 5(10)-Estratriene-3, 17.beta.-diol dipropionate | CCRIS 282 | Estradiol diproppionate | NCGC00159328-02 |

Specifications & Purity

10mM in DMSO

Storage

Store at -80°C

Shipped In

Dry ice packs + Cold packs

This product requires cold chain shipping. Ground and other economy services are not available.

Names and Identifiers

• Canonical Smiles: CCC(=O)OC1CCC2C1(CCC3C2CCC4=C3C=CC(=C4)OC(=O)CC)C
• IUPAC Name: [(8R,9S,13S,14S,17S)-13-methyl-3-propanoyloxy-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] propanoate
• InChIKey: JQIYNMYZKRGDFK-RUFWAXPRSA-N
• INCHI: 1S/C24H32O4/c1-4-22(25)27-16-7-9-17-15(14-16)6-8-19-18(17)12-13-24(3)20(19)10-11-21(24)28-23(26)5-2/h7,9,14,18-21H,4-6,8,10-13H2,1-3H3/t18-,19-,20+,21+,24+/m1/s1
• Isomeric SMILES: CCC(=O)O[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CCC4=C3C=CC(=C4)OC(=O)CC)C
• Molecular Weight: 384.52
• Reaxy-Rn: 2065270
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=2065270&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Lipids and lipid-like molecules
    • Class Steroids and steroid derivatives
      • Subclass Steroid esters

• Kingdom: Organic compounds
• Superclass: Lipids and lipid-like molecules
• Class: Steroids and steroid derivatives
• Subclass: Steroid esters
• Intermediate Tree Nodes: Not available
• Direct Parent: Steroid esters
• Alternative Parents: Estrane steroids Phenanthrenes and derivatives Tetralins Dicarboxylic acids and derivatives Carboxylic acid esters Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic homopolycyclic compounds
• Substituents: Steroid ester - Estrane-skeleton - Phenanthrene - Tetralin - Benzenoid - Dicarboxylic acid or derivatives - Carboxylic acid ester - Carboxylic acid derivative - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Carbonyl group - Aromatic homopolycyclic compound
• Description: This compound belongs to the class of organic compounds known as steroid esters. These are compounds containing a steroid moiety which bears a carboxylic acid ester group.
• External Descriptors: C18 steroids (estrogens) and derivatives

Data sources

1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61.

DOI: 10.1186/s13321-016-0174-y

Associated Targets(Human)

TDP1 Tchem Tyrosyl-DNA phosphodiesterase 1 (345557 Activities)

Discover Target: TDP1

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Mechanisms of Action

Chemical and Physical Properties

• Refractive Index: 1.577
• Specific Rotation[α]: 40° (C=1,dioxane)
• Flash Point(°C): 238.5ºC
• Boil Point(°C): 487.8ºC at 760mmHg
• Melt Point(°C): 107 °C
• Molecular Weight: 384.500 g/mol
• XLogP3: 4.300
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 6
• Exact Mass: 384.23 Da
• Monoisotopic Mass: 384.23 Da
• Topological Polar Surface Area: 52.600 Ų
• Heavy Atom Count: 28
• Formal Charge: 0
• Complexity: 601.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 5
• 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

References

1. Yuhang Guo, Fusheng Pan, Guangzhaoyao Yang, Runnan Zhang, Shiyao Yu, Yuhan Wang, Ziting Zhu, Wenqing Gao, Zhiming Zhang, Tong Li, Zhongyi Jiang.  (2023)  Engineering metal-covalent organic framework-based hybrid oxygenation membranes for facilitated blood-gas exchange.  JOURNAL OF MEMBRANE SCIENCE,      [PMID:] [10.1016/j.memsci.2023.122088]

2. Yuhang Guo, Guangzhaoyao Yang, Shiyao Yu, Jing Huang, Fusheng Pan, Runnan Zhang, Haojun Fan, Zhongyi Jiang.  (2025)  Engineering fluorinated COF-based hybrid membranes for efficient blood oxygenation.  JOURNAL OF MEMBRANE SCIENCE,      [PMID:] [10.1016/j.memsci.2025.123815]