(8R,9R,10S,13S,14S,17S)-17-hydroxy-7,13,17-trimethyl-1,2,4,5,6,7,8,9,10,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-one

C20H32O2 — CID 90751497

IUPAC(8R,9R,10S,13S,14S,17S)-17-hydroxy-7,13,17-trimethyl-1,2,4,5,6,7,8,9,10,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-one
SMILESCC1CC2CC(=O)CC[C@@H]2[C@H]2CC[C@@]3(C)[C@@H](CC[C@]3(C)O)[C@H]12
InChIInChI=1S/C20H32O2/c1-12-10-13-11-14(21)4-5-15(13)16-6-8-19(2)17(18(12)16)7-9-20(19,3)22/h12-13,15-18,22H,4-11H2,1-3H3/t12?,13?,15-,16+,17-,18+,19-,20-/m0/s1
InChIKeyOHRDUOJVDJXDAS-ONFCSMEXSA-N
MW304.47 g/mol
LogP4.21
Rot. Bonds

About (8R,9R,10S,13S,14S,17S)-17-hydroxy-7,13,17-trimethyl-1,2,4,5,6,7,8,9,10,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-one

(8R,9R,10S,13S,14S,17S)-17-hydroxy-7,13,17-trimethyl-1,2,4,5,6,7,8,9,10,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-one (PubChem CID 90751497) has the molecular formula C20H32O2 and a molecular weight of 304.47 g/mol. Its IUPAC name is (8R,9R,10S,13S,14S,17S)-17-hydroxy-7,13,17-trimethyl-1,2,4,5,6,7,8,9,10,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-one.

Molecular Properties

Compound Name(8R,9R,10S,13S,14S,17S)-17-hydroxy-7,13,17-trimethyl-1,2,4,5,6,7,8,9,10,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-one
PubChem CID90751497
Molecular FormulaC20H32O2
Molecular Weight304.47 g/mol
Exact Mass304.24
IUPAC Name(8R,9R,10S,13S,14S,17S)-17-hydroxy-7,13,17-trimethyl-1,2,4,5,6,7,8,9,10,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-one
SMILESCC1CC2CC(=O)CC[C@@H]2[C@H]2CC[C@@]3(C)[C@@H](CC[C@]3(C)O)[C@H]12
InChIInChI=1S/C20H32O2/c1-12-10-13-11-14(21)4-5-15(13)16-6-8-19(2)17(18(12)16)7-9-20(19,3)22/h12-13,15-18,22H,4-11H2,1-3H3/t12?,13?,15-,16+,17-,18+,19-,20-/m0/s1
InChIKeyOHRDUOJVDJXDAS-ONFCSMEXSA-N
XLogP4.21
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.47
LogP ≤ 54.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze (8R,9R,10S,13S,14S,17S)-17-hydroxy-7,13,17-trimethyl-1,2,4,5,6,7,8,9,10,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-one with MolForge

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Related Compounds

(5R,7S,8R,9S,10S,13S,14S,17R)-17-hydroxy-7,10,13,17-tetramethyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-3-one
CID 99571178
[(1S)-1-[(2S,4aR,4bS,8aS,10R,10aR)-1,2,10-trimethyl-7-oxo-1,3,4,4a,4b,5,6,8,8a,9,10,10a-dodecahydrophenanthren-2-yl]ethyl] acetate
CID 22844268
(3S,7R,8R,10S,13S)-3-ethynyl-3-hydroxy-7,13-dimethyl-1,2,4,5,6,7,8,9,10,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-one
CID 154694626
(5S,8R,9R,10S,13S,14S,17S)-17-hydroxy-13-methyl-17-(1,1,2,2,2-pentadeuterioethyl)-1,2,4,5,6,7,8,9,10,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-one
CID 71316184
(8R,9S,10R,13S,14S)-6,17-dihydroxy-10,13,17-trimethyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-3-one
CID 101227392
(7R,8R,9S,13S,14S,17S)-17-hydroxy-7,13,17-trimethyl-1,2,4,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-one
CID 163723032
(5R,8R,9S,10R,13S,14S,17R)-17-hydroxy-10,13,17-trimethyl-1,2,4,5,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-3,6-dione
CID 99572874
(9S,10S,13S,14S)-17-hydroxy-10,13,17-trimethyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-3-one
CID 126500825
(5R,7R,10S,13S,17S)-17-hydroxy-7,10,13-trimethyl-17-(trifluoromethyl)-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-3-one
CID 10292678
(17S)-17-hydroxy-7,10,13,17-tetramethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one
CID 24944350
17-hydroxy-2,13,17-trimethyl-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-one
CID 14179
(5S,8S,9S,10R,13S,14S,17S)-17-hydroxy-13,17-dimethyl-3-oxo-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene-10-carbaldehyde
CID 88801569

Frequently Asked Questions

What is the IUPAC name of (8R,9R,10S,13S,14S,17S)-17-hydroxy-7,13,17-trimethyl-1,2,4,5,6,7,8,9,10,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-one?
The IUPAC name of (8R,9R,10S,13S,14S,17S)-17-hydroxy-7,13,17-trimethyl-1,2,4,5,6,7,8,9,10,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-one (CID 90751497) is (8R,9R,10S,13S,14S,17S)-17-hydroxy-7,13,17-trimethyl-1,2,4,5,6,7,8,9,10,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-one.
What is the SMILES notation for (8R,9R,10S,13S,14S,17S)-17-hydroxy-7,13,17-trimethyl-1,2,4,5,6,7,8,9,10,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-one?
The canonical SMILES for (8R,9R,10S,13S,14S,17S)-17-hydroxy-7,13,17-trimethyl-1,2,4,5,6,7,8,9,10,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-one is CC1CC2CC(=O)CC[C@@H]2[C@H]2CC[C@@]3(C)[C@@H](CC[C@]3(C)O)[C@H]12.
What is the InChIKey of (8R,9R,10S,13S,14S,17S)-17-hydroxy-7,13,17-trimethyl-1,2,4,5,6,7,8,9,10,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-one?
The InChIKey is OHRDUOJVDJXDAS-ONFCSMEXSA-N. The full InChI is InChI=1S/C20H32O2/c1-12-10-13-11-14(21)4-5-15(13)16-6-8-19(2)17(18(12)16)7-9-20(19,3)22/h12-13,15-18,22H,4-11H2,1-3H3/t12?,13?,15-,16+,17-,18+,19-,20-/m0/s1.
What are the key properties of (8R,9R,10S,13S,14S,17S)-17-hydroxy-7,13,17-trimethyl-1,2,4,5,6,7,8,9,10,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-one?
(8R,9R,10S,13S,14S,17S)-17-hydroxy-7,13,17-trimethyl-1,2,4,5,6,7,8,9,10,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-one has a molecular weight of 304.47 g/mol, XLogP of 4.21, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (8R,9R,10S,13S,14S,17S)-17-hydroxy-7,13,17-trimethyl-1,2,4,5,6,7,8,9,10,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-one is sourced from PubChem (CID 90751497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).