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

C18H28O2 — CID 22795658

IUPAC(8R,9R,10S,13S,14S)-3-hydroxy-13-methyl-3,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-2-one
SMILESC[C@@]12CCC[C@H]1[C@@H]1CCC3CC(O)C(=O)C[C@@H]3[C@H]1CC2
InChIInChI=1S/C18H28O2/c1-18-7-2-3-15(18)13-5-4-11-9-16(19)17(20)10-14(11)12(13)6-8-18/h11-16,19H,2-10H2,1H3/t11?,12-,13+,14-,15-,16?,18-/m0/s1
InChIKeyUSWQFGXADZPITR-RMPFWCJDSA-N
MW276.42 g/mol
LogP3.57
Rot. Bonds

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

(8R,9R,10S,13S,14S)-3-hydroxy-13-methyl-3,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-2-one (PubChem CID 22795658) has the molecular formula C18H28O2 and a molecular weight of 276.42 g/mol. Its IUPAC name is (8R,9R,10S,13S,14S)-3-hydroxy-13-methyl-3,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-2-one.

Molecular Properties

Compound Name(8R,9R,10S,13S,14S)-3-hydroxy-13-methyl-3,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-2-one
PubChem CID22795658
Molecular FormulaC18H28O2
Molecular Weight276.42 g/mol
Exact Mass276.21
IUPAC Name(8R,9R,10S,13S,14S)-3-hydroxy-13-methyl-3,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-2-one
SMILESC[C@@]12CCC[C@H]1[C@@H]1CCC3CC(O)C(=O)C[C@@H]3[C@H]1CC2
InChIInChI=1S/C18H28O2/c1-18-7-2-3-15(18)13-5-4-11-9-16(19)17(20)10-14(11)12(13)6-8-18/h11-16,19H,2-10H2,1H3/t11?,12-,13+,14-,15-,16?,18-/m0/s1
InChIKeyUSWQFGXADZPITR-RMPFWCJDSA-N
XLogP3.57
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.42
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(2R,5S,8R,9R,10S,13S,14S)-13-methyl-2-propan-2-yl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-one
CID 22295394
(5S)-13-methyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-one
CID 45043693
2-methyl-3-[(13S)-13-methyl-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-3-yl]prop-2-enoic acid
CID 118938607
(2S,3S,4S,5R)-3,4,5,6-tetrahydroxy-6-[(8R,9R,10S,13S,14S)-13-methyl-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-3-yl]oxane-2-carboxylic acid
CID 70223468
acetylene;(8R,9R,10S,13S,14S)-13-methyl-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthrene
CID 173234052
3-hydroxy-13-methyl-2,3,4,5,6,7,8,9,10,11,12,14,15,17-tetradecahydro-1H-cyclopenta[a]phenanthren-16-one
CID 123980199
(2S,3S,5S,8R,9R,10S,13S,14S)-2-methoxy-3,13-dimethyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 138552108
disodium;(13S)-13-methyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,3-diol;sulfate
CID 69021763
(3R,5R,8R,9R,10S,13S,14S)-3-ethynyl-13-methyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 21310338
(5S,8S,9S,10R,13S,14S)-4,4,10,13-tetramethyl-2,3,5,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-6-one
CID 102239951
(5S,8S,9S,10S,13R,14R)-10,13-dimethyl-1,2,3,4,5,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-6-one
CID 125028459
[(8R,9R,10S,13S,14S)-13-methyl-1,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] 2-methylpropanoate
CID 154478934

Frequently Asked Questions

What is the IUPAC name of (8R,9R,10S,13S,14S)-3-hydroxy-13-methyl-3,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-2-one?
The IUPAC name of (8R,9R,10S,13S,14S)-3-hydroxy-13-methyl-3,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-2-one (CID 22795658) is (8R,9R,10S,13S,14S)-3-hydroxy-13-methyl-3,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-2-one.
What is the SMILES notation for (8R,9R,10S,13S,14S)-3-hydroxy-13-methyl-3,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-2-one?
The canonical SMILES for (8R,9R,10S,13S,14S)-3-hydroxy-13-methyl-3,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-2-one is C[C@@]12CCC[C@H]1[C@@H]1CCC3CC(O)C(=O)C[C@@H]3[C@H]1CC2.
What is the InChIKey of (8R,9R,10S,13S,14S)-3-hydroxy-13-methyl-3,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-2-one?
The InChIKey is USWQFGXADZPITR-RMPFWCJDSA-N. The full InChI is InChI=1S/C18H28O2/c1-18-7-2-3-15(18)13-5-4-11-9-16(19)17(20)10-14(11)12(13)6-8-18/h11-16,19H,2-10H2,1H3/t11?,12-,13+,14-,15-,16?,18-/m0/s1.
What are the key properties of (8R,9R,10S,13S,14S)-3-hydroxy-13-methyl-3,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-2-one?
(8R,9R,10S,13S,14S)-3-hydroxy-13-methyl-3,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-2-one has a molecular weight of 276.42 g/mol, XLogP of 3.57, 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)-3-hydroxy-13-methyl-3,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-2-one is sourced from PubChem (CID 22795658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).