3-(Allyloxy)estra-1,3,5(10)-triene-16beta,17beta-diol
Basic information
- CAS
5781-42-0- Standard SMILES
C=CCOc1ccc2c(c1)CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](O)[C@@H](O)C[C@@H]12- InChIKey
GVKVGOGUDSJCLX-OFELHODLSA-N- Molecular formula
- C21H28O3
- Average molar mass
- 328.4 g/mol
- Monoisotopic mass
- 328.20384475
Overview
3-(Allyloxy)estra-1,3,5(10)-triene-16beta,17beta-diol is a steroid. It derives from a hydride of an estrane.
Names & identifiers
- Preferred name
- 3-(Allyloxy)estra-1,3,5(10)-triene-16beta,17beta-diol
- IUPAC
- (8R,9S,13S,14S,16S,17R)-13-methyl-3-prop-2-enoxy-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-16,17-diol
Names & synonyms
3-(Allyloxy)estra-1,3,5(10)-triene-16beta,17beta-diol5781-42-0(8R,9S,13S,14S,16S,17R)-13-methyl-3-prop-2-enoxy-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-16,17-diolMLS00266706116.beta.-Estriol, 3-allyl etherCHEBI:79941DTXSID309733943-(2-Propenyloxy)estra-1,3,5(10)-triene-16beta,17beta-diolNSC46478NSC-46478Q271491083-[(Prop-2-en-1-yl)oxy]estra-1(10),2,4-triene-16,17-diol
Show more names
Estra-1,5(10)-triene-16.beta.,17.beta.-diol, 3-(allyloxy)-3-[(Prop-2-en-1-yl)oxy]estra-1(10),2,4-triene-16beta,17beta-diol
Database identifiers
- CAS
5781-42-0- PubChem CID
- 240339
- DTXSID
DTXSID30973394- ChEBI
CHEBI:79941- Nikkaji
- J2.794.467A
Properties
Computed structural properties
- XLogP
- 3.4
- Topological polar surface area
- 49.7 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 3
- Heavy atoms
- 24
- Formal charge
- 0
- Complexity
- 478
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Related reactions
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Compound notes
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