1-[(8R,9S,10R,13S,14S,17R)-3-cyclopentyloxy-17-hydroxy-10,13-dimethyl-1,2,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl]ethanone

C26H38O3 — CID 3047827

IUPAC1-[(8R,9S,10R,13S,14S,17R)-3-cyclopentyloxy-17-hydroxy-10,13-dimethyl-1,2,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl]ethanone
SMILESCC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CC=C4C=C(OC5CCCC5)CC[C@]4(C)[C@H]3CC[C@@]21C
InChIInChI=1S/C26H38O3/c1-17(27)26(28)15-12-23-21-9-8-18-16-20(29-19-6-4-5-7-19)10-13-24(18,2)22(21)11-14-25(23,26)3/h8,16,19,21-23,28H,4-7,9-15H2,1-3H3/t21-,22+,23+,24+,25+,26+/m1/s1
InChIKeyRBFQPFFCDLXWQK-UXUCURBISA-N
MW398.59 g/mol
LogP5.72
Rot. Bonds3

About 1-[(8R,9S,10R,13S,14S,17R)-3-cyclopentyloxy-17-hydroxy-10,13-dimethyl-1,2,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl]ethanone

1-[(8R,9S,10R,13S,14S,17R)-3-cyclopentyloxy-17-hydroxy-10,13-dimethyl-1,2,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl]ethanone (PubChem CID 3047827) has the molecular formula C26H38O3 and a molecular weight of 398.59 g/mol. Its IUPAC name is 1-[(8R,9S,10R,13S,14S,17R)-3-cyclopentyloxy-17-hydroxy-10,13-dimethyl-1,2,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl]ethanone.

Molecular Properties

Compound Name1-[(8R,9S,10R,13S,14S,17R)-3-cyclopentyloxy-17-hydroxy-10,13-dimethyl-1,2,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl]ethanone
PubChem CID3047827
Molecular FormulaC26H38O3
Molecular Weight398.59 g/mol
Exact Mass398.28
IUPAC Name1-[(8R,9S,10R,13S,14S,17R)-3-cyclopentyloxy-17-hydroxy-10,13-dimethyl-1,2,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl]ethanone
SMILESCC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CC=C4C=C(OC5CCCC5)CC[C@]4(C)[C@H]3CC[C@@]21C
InChIInChI=1S/C26H38O3/c1-17(27)26(28)15-12-23-21-9-8-18-16-20(29-19-6-4-5-7-19)10-13-24(18,2)22(21)11-14-25(23,26)3/h8,16,19,21-23,28H,4-7,9-15H2,1-3H3/t21-,22+,23+,24+,25+,26+/m1/s1
InChIKeyRBFQPFFCDLXWQK-UXUCURBISA-N
XLogP5.72
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.59
LogP ≤ 55.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 1-[(8R,9S,10R,13S,14S,17R)-3-cyclopentyloxy-17-hydroxy-10,13-dimethyl-1,2,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl]ethanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

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Related Compounds

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CID 91451
Megestrol
CID 19090
Nomegestrol
CID 68783
(3beta)-3,17,21-Trihydroxypregn-5-en-20-one
CID 192735
Pregna-3,5-diene-21-carboxylic acid, 3-ethoxy-17-hydroxy-, gamma-lactone, (17alpha)-
CID 102303
17-Hydroxypregn-5-ene-3,20-dione
CID 192722
3,17-Dihydroxypregn-5-en-20-one
CID 247974
17-Hydroxy-6-dehydroprogesterone
CID 3080587
17-Hydroxy-13-methyl-11-pentyl-1,2,6,7,8,11,12,13,14,15,16,17-dodecahydro-cyclopenta[a]phenanthren-3-one
CID 10472575
17-Hydroxy-13-methyl-11-octyl-1,2,6,7,8,11,12,13,14,15,16,17-dodecahydro-cyclopenta[a]phenanthren-3-one
CID 44396490
11-Decyl-17-hydroxy-13-methyl-1,2,6,7,8,11,12,13,14,15,16,17-dodecahydro-cyclopenta[a]phenanthren-3-one
CID 44396502
11-Dodecyl-17-hydroxy-13-methyl-1,2,6,7,8,11,12,13,14,15,16,17-dodecahydro-cyclopenta[a]phenanthren-3-one
CID 44396526

Frequently Asked Questions

What is the IUPAC name of 1-[(8R,9S,10R,13S,14S,17R)-3-cyclopentyloxy-17-hydroxy-10,13-dimethyl-1,2,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl]ethanone?
The IUPAC name of 1-[(8R,9S,10R,13S,14S,17R)-3-cyclopentyloxy-17-hydroxy-10,13-dimethyl-1,2,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl]ethanone (CID 3047827) is 1-[(8R,9S,10R,13S,14S,17R)-3-cyclopentyloxy-17-hydroxy-10,13-dimethyl-1,2,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl]ethanone.
What is the SMILES notation for 1-[(8R,9S,10R,13S,14S,17R)-3-cyclopentyloxy-17-hydroxy-10,13-dimethyl-1,2,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl]ethanone?
The canonical SMILES for 1-[(8R,9S,10R,13S,14S,17R)-3-cyclopentyloxy-17-hydroxy-10,13-dimethyl-1,2,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl]ethanone is CC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CC=C4C=C(OC5CCCC5)CC[C@]4(C)[C@H]3CC[C@@]21C.
What is the InChIKey of 1-[(8R,9S,10R,13S,14S,17R)-3-cyclopentyloxy-17-hydroxy-10,13-dimethyl-1,2,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl]ethanone?
The InChIKey is RBFQPFFCDLXWQK-UXUCURBISA-N. The full InChI is InChI=1S/C26H38O3/c1-17(27)26(28)15-12-23-21-9-8-18-16-20(29-19-6-4-5-7-19)10-13-24(18,2)22(21)11-14-25(23,26)3/h8,16,19,21-23,28H,4-7,9-15H2,1-3H3/t21-,22+,23+,24+,25+,26+/m1/s1.
What are the key properties of 1-[(8R,9S,10R,13S,14S,17R)-3-cyclopentyloxy-17-hydroxy-10,13-dimethyl-1,2,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl]ethanone?
1-[(8R,9S,10R,13S,14S,17R)-3-cyclopentyloxy-17-hydroxy-10,13-dimethyl-1,2,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl]ethanone has a molecular weight of 398.59 g/mol, XLogP of 5.72, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(8R,9S,10R,13S,14S,17R)-3-cyclopentyloxy-17-hydroxy-10,13-dimethyl-1,2,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl]ethanone is sourced from PubChem (CID 3047827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).