(3S,5R,8R,10S,13S)-3-hydroxy-3,13-dimethyl-1,2,4,5,6,7,8,9,10,11,12,14-dodecahydrocyclopenta[a]phenanthren-17-one

C19H28O2 — CID 154694612

IUPAC(3S,5R,8R,10S,13S)-3-hydroxy-3,13-dimethyl-1,2,4,5,6,7,8,9,10,11,12,14-dodecahydrocyclopenta[a]phenanthren-17-one
SMILESC[C@]1(O)CC[C@@H]2C3CC[C@]4(C)C(=O)C=CC4[C@@H]3CC[C@@H]2C1
InChIInChI=1S/C19H28O2/c1-18(21)9-7-13-12(11-18)3-4-15-14(13)8-10-19(2)16(15)5-6-17(19)20/h5-6,12-16,21H,3-4,7-11H2,1-2H3/t12-,13+,14?,15-,16?,18+,19+/m1/s1
InChIKeyOOWZUDAUZSCVDZ-VKJHIEFOSA-N
MW288.43 g/mol
LogP3.74
Rot. Bonds

About (3S,5R,8R,10S,13S)-3-hydroxy-3,13-dimethyl-1,2,4,5,6,7,8,9,10,11,12,14-dodecahydrocyclopenta[a]phenanthren-17-one

(3S,5R,8R,10S,13S)-3-hydroxy-3,13-dimethyl-1,2,4,5,6,7,8,9,10,11,12,14-dodecahydrocyclopenta[a]phenanthren-17-one (PubChem CID 154694612) has the molecular formula C19H28O2 and a molecular weight of 288.43 g/mol. Its IUPAC name is (3S,5R,8R,10S,13S)-3-hydroxy-3,13-dimethyl-1,2,4,5,6,7,8,9,10,11,12,14-dodecahydrocyclopenta[a]phenanthren-17-one.

Molecular Properties

Compound Name(3S,5R,8R,10S,13S)-3-hydroxy-3,13-dimethyl-1,2,4,5,6,7,8,9,10,11,12,14-dodecahydrocyclopenta[a]phenanthren-17-one
PubChem CID154694612
Molecular FormulaC19H28O2
Molecular Weight288.43 g/mol
Exact Mass288.21
IUPAC Name(3S,5R,8R,10S,13S)-3-hydroxy-3,13-dimethyl-1,2,4,5,6,7,8,9,10,11,12,14-dodecahydrocyclopenta[a]phenanthren-17-one
SMILESC[C@]1(O)CC[C@@H]2C3CC[C@]4(C)C(=O)C=CC4[C@@H]3CC[C@@H]2C1
InChIInChI=1S/C19H28O2/c1-18(21)9-7-13-12(11-18)3-4-15-14(13)8-10-19(2)16(15)5-6-17(19)20/h5-6,12-16,21H,3-4,7-11H2,1-2H3/t12-,13+,14?,15-,16?,18+,19+/m1/s1
InChIKeyOOWZUDAUZSCVDZ-VKJHIEFOSA-N
XLogP3.74
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.43
LogP ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze (3S,5R,8R,10S,13S)-3-hydroxy-3,13-dimethyl-1,2,4,5,6,7,8,9,10,11,12,14-dodecahydrocyclopenta[a]phenanthren-17-one with MolForge

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Related Compounds

(3R,9R,14S)-3-hydroxy-3,13-dimethyl-1,2,4,5,6,7,8,9,10,11,12,14-dodecahydrocyclopenta[a]phenanthren-17-one
CID 142622942
(8R,9R,10S,13S,14S)-13-methyl-2,3,4,5,6,7,8,9,10,11,12,14-dodecahydro-1H-cyclopenta[a]phenanthren-17-one
CID 57349361
(8R,9R,10S,13S,14S)-3-hydroxy-13-methyl-2,3,4,5,6,7,8,9,10,11,12,14-dodecahydro-1H-cyclopenta[a]phenanthren-17-one
CID 163564257
(10S,13S)-13-methyl-3-(trifluoromethyl)-2,3,4,5,6,7,8,9,10,11,12,14-dodecahydro-1H-cyclopenta[a]phenanthren-17-one
CID 171642753
(3R,5R,8R,9R,10S,13S,14S,16R)-3-hydroxy-3,13,16-trimethyl-1,2,4,5,6,7,8,9,10,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-one
CID 153418724
(4R,4aS,4bR,6aS,8R,10aS,10bR,12aS)-8-hydroxy-4,8,12a-trimethyl-3,4,4a,4b,5,6,6a,7,9,10,10a,10b,11,12-tetradecahydro-2H-chrysen-1-one
CID 166042184
1-[(3R,5R,8R,9R,10S,13S,14S,17S)-3-hydroxy-3-methyl-1,2,4,5,6,7,8,9,10,11,12,13,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-17-yl]ethanone
CID 71554285
(2R,4aS,4bR,8S,8aR,10aR)-2,7,7,8-tetramethyl-1,3,4,4a,4b,5,6,8,8a,9,10,10a-dodecahydrophenanthren-2-ol
CID 155396202
1-[(3R,5S,8R,10S,13S,14S,17S)-3-hydroxy-3,13-dimethyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone
CID 161359567
(3R,5R,8R,9R,10S,13S,14S)-3,13-dimethyl-17-(4-methylphenyl)-2,4,5,6,7,8,9,10,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 134175728
(2R,4aS,4bR,6aS,10aS,10bR,12aR)-7-ethylidene-2,6a-dimethyl-3,4,4a,4b,5,6,8,9,10,10a,10b,11,12,12a-tetradecahydro-1H-chrysen-2-ol;(4aS,4bR,6aR,8R,10aS,10bR,12aS)-8-hydroxy-8,12a-dimethyl-3,4,4a,4b,5,6,6a,7,9,10,10a,10b,11,12-tetradecahydro-2H-chrysen-1-one
CID 159673476
(3R,5R,8R,9R,10S,13S,14S,16R,17Z)-17-ethylidene-16-fluoro-3,13-dimethyl-1,2,4,5,6,7,8,9,10,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-ol
CID 155385035

Frequently Asked Questions

What is the IUPAC name of (3S,5R,8R,10S,13S)-3-hydroxy-3,13-dimethyl-1,2,4,5,6,7,8,9,10,11,12,14-dodecahydrocyclopenta[a]phenanthren-17-one?
The IUPAC name of (3S,5R,8R,10S,13S)-3-hydroxy-3,13-dimethyl-1,2,4,5,6,7,8,9,10,11,12,14-dodecahydrocyclopenta[a]phenanthren-17-one (CID 154694612) is (3S,5R,8R,10S,13S)-3-hydroxy-3,13-dimethyl-1,2,4,5,6,7,8,9,10,11,12,14-dodecahydrocyclopenta[a]phenanthren-17-one.
What is the SMILES notation for (3S,5R,8R,10S,13S)-3-hydroxy-3,13-dimethyl-1,2,4,5,6,7,8,9,10,11,12,14-dodecahydrocyclopenta[a]phenanthren-17-one?
The canonical SMILES for (3S,5R,8R,10S,13S)-3-hydroxy-3,13-dimethyl-1,2,4,5,6,7,8,9,10,11,12,14-dodecahydrocyclopenta[a]phenanthren-17-one is C[C@]1(O)CC[C@@H]2C3CC[C@]4(C)C(=O)C=CC4[C@@H]3CC[C@@H]2C1.
What is the InChIKey of (3S,5R,8R,10S,13S)-3-hydroxy-3,13-dimethyl-1,2,4,5,6,7,8,9,10,11,12,14-dodecahydrocyclopenta[a]phenanthren-17-one?
The InChIKey is OOWZUDAUZSCVDZ-VKJHIEFOSA-N. The full InChI is InChI=1S/C19H28O2/c1-18(21)9-7-13-12(11-18)3-4-15-14(13)8-10-19(2)16(15)5-6-17(19)20/h5-6,12-16,21H,3-4,7-11H2,1-2H3/t12-,13+,14?,15-,16?,18+,19+/m1/s1.
What are the key properties of (3S,5R,8R,10S,13S)-3-hydroxy-3,13-dimethyl-1,2,4,5,6,7,8,9,10,11,12,14-dodecahydrocyclopenta[a]phenanthren-17-one?
(3S,5R,8R,10S,13S)-3-hydroxy-3,13-dimethyl-1,2,4,5,6,7,8,9,10,11,12,14-dodecahydrocyclopenta[a]phenanthren-17-one has a molecular weight of 288.43 g/mol, XLogP of 3.74, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,5R,8R,10S,13S)-3-hydroxy-3,13-dimethyl-1,2,4,5,6,7,8,9,10,11,12,14-dodecahydrocyclopenta[a]phenanthren-17-one is sourced from PubChem (CID 154694612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).