3,14-dihydroxy-17-(1-hydroxyethyl)-10,13-dimethyl-2,3,4,7,8,9,11,12,16,17-decahydro-1H-cyclopenta[a]phenanthren-15-one

C21H32O4 — CID 4168540

IUPAC3,14-dihydroxy-17-(1-hydroxyethyl)-10,13-dimethyl-2,3,4,7,8,9,11,12,16,17-decahydro-1H-cyclopenta[a]phenanthren-15-one
SMILESCC(O)C1CC(=O)C2(O)C3CC=C4CC(O)CCC4(C)C3CCC12C
InChIInChI=1S/C21H32O4/c1-12(22)17-11-18(24)21(25)16-5-4-13-10-14(23)6-8-19(13,2)15(16)7-9-20(17,21)3/h4,12,14-17,22-23,25H,5-11H2,1-3H3
InChIKeyGYCKUMFQNJTEGF-UHFFFAOYSA-N
MW348.48 g/mol
LogP2.60
Rot. Bonds1

About 3,14-dihydroxy-17-(1-hydroxyethyl)-10,13-dimethyl-2,3,4,7,8,9,11,12,16,17-decahydro-1H-cyclopenta[a]phenanthren-15-one

3,14-dihydroxy-17-(1-hydroxyethyl)-10,13-dimethyl-2,3,4,7,8,9,11,12,16,17-decahydro-1H-cyclopenta[a]phenanthren-15-one (PubChem CID 4168540) has the molecular formula C21H32O4 and a molecular weight of 348.48 g/mol. Its IUPAC name is 3,14-dihydroxy-17-(1-hydroxyethyl)-10,13-dimethyl-2,3,4,7,8,9,11,12,16,17-decahydro-1H-cyclopenta[a]phenanthren-15-one.

Molecular Properties

Compound Name3,14-dihydroxy-17-(1-hydroxyethyl)-10,13-dimethyl-2,3,4,7,8,9,11,12,16,17-decahydro-1H-cyclopenta[a]phenanthren-15-one
PubChem CID4168540
Molecular FormulaC21H32O4
Molecular Weight348.48 g/mol
Exact Mass348.23
IUPAC Name3,14-dihydroxy-17-(1-hydroxyethyl)-10,13-dimethyl-2,3,4,7,8,9,11,12,16,17-decahydro-1H-cyclopenta[a]phenanthren-15-one
SMILESCC(O)C1CC(=O)C2(O)C3CC=C4CC(O)CCC4(C)C3CCC12C
InChIInChI=1S/C21H32O4/c1-12(22)17-11-18(24)21(25)16-5-4-13-10-14(23)6-8-19(13,2)15(16)7-9-20(17,21)3/h4,12,14-17,22-23,25H,5-11H2,1-3H3
InChIKeyGYCKUMFQNJTEGF-UHFFFAOYSA-N
XLogP2.60
TPSA77.76 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.48
LogP ≤ 52.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

(3S,8R,9S,10R,13R,14S,17S)-3,14-dihydroxy-17-(1-hydroxyethyl)-10,13-dimethyl-2,3,4,7,8,9,11,12,16,17-decahydro-1H-cyclopenta[a]phenanthren-15-one
CID 45033667
[14-hydroxy-17-(1-hydroxyethyl)-10,13-dimethyl-15-oxo-2,3,4,7,8,9,11,12,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 4607778
(3S,8R,9S,10R,13R,14S,17S)-10,13,14-trimethyl-1,2,3,4,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthrene-3,17-diol
CID 11867964
(3S,8S,9R,10R,13S,14R,17S)-17-[(1R)-1-hydroxyethyl]-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-3,17-diol
CID 124915002
(3S,8R,9S,10R,13S,14S,17R)-17-[(1R)-1-hydroxyethyl]-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-3,17-diol
CID 71751760
(3S,8S,9S,10R,12R,13S,14S,17S)-17-[(1R)-1-hydroxyethyl]-10,13-dimethyl-1,2,3,4,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthrene-3,12,14-triol
CID 162967663
(3S,8S,14S)-3-hydroxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one
CID 23968375
(14R)-10,13-dimethyl-1,2,3,4,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthrene-3,14-diol
CID 2748164
(3S,10R,13S)-10,13-dimethyl-17-propan-2-yl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 54483340
3-[(3S,8S,9S,10R,13R,14S,17R)-3,14-dihydroxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]-2H-furan-5-one
CID 162855953
(8R,9R,10R,13S,14S)-17-bromo-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-3,17-diol
CID 91425385
methyl (2R)-2-[(3S,8R,9S,10R,13S,14S,17R)-3,17-dihydroxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl]propanoate
CID 99571946

Frequently Asked Questions

What is the IUPAC name of 3,14-dihydroxy-17-(1-hydroxyethyl)-10,13-dimethyl-2,3,4,7,8,9,11,12,16,17-decahydro-1H-cyclopenta[a]phenanthren-15-one?
The IUPAC name of 3,14-dihydroxy-17-(1-hydroxyethyl)-10,13-dimethyl-2,3,4,7,8,9,11,12,16,17-decahydro-1H-cyclopenta[a]phenanthren-15-one (CID 4168540) is 3,14-dihydroxy-17-(1-hydroxyethyl)-10,13-dimethyl-2,3,4,7,8,9,11,12,16,17-decahydro-1H-cyclopenta[a]phenanthren-15-one.
What is the SMILES notation for 3,14-dihydroxy-17-(1-hydroxyethyl)-10,13-dimethyl-2,3,4,7,8,9,11,12,16,17-decahydro-1H-cyclopenta[a]phenanthren-15-one?
The canonical SMILES for 3,14-dihydroxy-17-(1-hydroxyethyl)-10,13-dimethyl-2,3,4,7,8,9,11,12,16,17-decahydro-1H-cyclopenta[a]phenanthren-15-one is CC(O)C1CC(=O)C2(O)C3CC=C4CC(O)CCC4(C)C3CCC12C.
What is the InChIKey of 3,14-dihydroxy-17-(1-hydroxyethyl)-10,13-dimethyl-2,3,4,7,8,9,11,12,16,17-decahydro-1H-cyclopenta[a]phenanthren-15-one?
The InChIKey is GYCKUMFQNJTEGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32O4/c1-12(22)17-11-18(24)21(25)16-5-4-13-10-14(23)6-8-19(13,2)15(16)7-9-20(17,21)3/h4,12,14-17,22-23,25H,5-11H2,1-3H3.
What are the key properties of 3,14-dihydroxy-17-(1-hydroxyethyl)-10,13-dimethyl-2,3,4,7,8,9,11,12,16,17-decahydro-1H-cyclopenta[a]phenanthren-15-one?
3,14-dihydroxy-17-(1-hydroxyethyl)-10,13-dimethyl-2,3,4,7,8,9,11,12,16,17-decahydro-1H-cyclopenta[a]phenanthren-15-one has a molecular weight of 348.48 g/mol, XLogP of 2.60, 1 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,14-dihydroxy-17-(1-hydroxyethyl)-10,13-dimethyl-2,3,4,7,8,9,11,12,16,17-decahydro-1H-cyclopenta[a]phenanthren-15-one is sourced from PubChem (CID 4168540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).