(8S,9S,10S,13S,14S,17S)-2,17-dihydroxy-10,13,17-trimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-one

C20H28O3 — CID 57376006

IUPAC(8S,9S,10S,13S,14S,17S)-2,17-dihydroxy-10,13,17-trimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-one
SMILESC[C@]12C=C(O)C(=O)C=C1CC[C@H]1[C@@H]2CC[C@@]2(C)[C@H]1CC[C@]2(C)O
InChIInChI=1S/C20H28O3/c1-18-11-17(22)16(21)10-12(18)4-5-13-14(18)6-8-19(2)15(13)7-9-20(19,3)23/h10-11,13-15,22-23H,4-9H2,1-3H3/t13-,14-,15-,18-,19-,20-/m0/s1
InChIKeyLWCFGFNTFZFVOY-YUCWNLPMSA-N
MW316.44 g/mol
LogP3.93
Rot. Bonds

About (8S,9S,10S,13S,14S,17S)-2,17-dihydroxy-10,13,17-trimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-one

(8S,9S,10S,13S,14S,17S)-2,17-dihydroxy-10,13,17-trimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-one (PubChem CID 57376006) has the molecular formula C20H28O3 and a molecular weight of 316.44 g/mol. Its IUPAC name is (8S,9S,10S,13S,14S,17S)-2,17-dihydroxy-10,13,17-trimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-one.

Molecular Properties

Compound Name(8S,9S,10S,13S,14S,17S)-2,17-dihydroxy-10,13,17-trimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-one
PubChem CID57376006
Molecular FormulaC20H28O3
Molecular Weight316.44 g/mol
Exact Mass316.20
IUPAC Name(8S,9S,10S,13S,14S,17S)-2,17-dihydroxy-10,13,17-trimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-one
SMILESC[C@]12C=C(O)C(=O)C=C1CC[C@H]1[C@@H]2CC[C@@]2(C)[C@H]1CC[C@]2(C)O
InChIInChI=1S/C20H28O3/c1-18-11-17(22)16(21)10-12(18)4-5-13-14(18)6-8-19(2)15(13)7-9-20(19,3)23/h10-11,13-15,22-23H,4-9H2,1-3H3/t13-,14-,15-,18-,19-,20-/m0/s1
InChIKeyLWCFGFNTFZFVOY-YUCWNLPMSA-N
XLogP3.93
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.44
LogP ≤ 53.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze (8S,9S,10S,13S,14S,17S)-2,17-dihydroxy-10,13,17-trimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-one with MolForge

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Related Compounds

(8S,9S,10S,13S,14R,17S)-17-hydroxy-10,13,17-trimethyl-2-methylidene-1,6,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one
CID 7213717
(8S,9R,10R,13S,14R,17R)-17-hydroxy-10,13,17-trimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one
CID 11869585
(2R,8R,9S,10R,13R,14R,17S)-17-hydroxy-2,10,13,17-tetramethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one
CID 11890293
[(8R,9S,10S,13S,14S,16R,17R)-2-hydroxy-10,13,16-trimethyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] propanoate
CID 66613375
(8R,9R,10R,13S,14R,17R)-17-hydroxy-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-17-carbonitrile
CID 124899356
2-[[(8R,9S,10R,13S,14S,17S)-17-hydroxy-10,13,17-trimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-ylidene]amino]oxyacetic acid
CID 124905819
2-[(Z)-[(8S,9S,10R,13S,14S,17S)-17-hydroxy-10,13,17-trimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-ylidene]amino]oxyacetic acid
CID 11874123
(8'S,10'S,13'R)-10',13'-dimethylspiro[1,3-dioxolane-2,17'-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene]-3'-one
CID 164643719
(8R,9S,10R,13S,14S,17S)-17-hydroxy-10,13-dimethyl-17-(trifluoromethyl)-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-one
CID 12019719
(11S,17S)-11,17-dihydroxy-10,11,13,17-tetramethyl-1,2,6,7,8,9,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one
CID 138501891
(10R,13S,17R)-17-hydroxy-10,13-dimethyl-17-(1,1,2,2,2-pentafluoroethyl)-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-one
CID 10179354
2,2-dihydroxy-2-[(8R,9S,10R,13S,14S,17R)-17-hydroxy-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]acetic acid
CID 70386478

Frequently Asked Questions

What is the IUPAC name of (8S,9S,10S,13S,14S,17S)-2,17-dihydroxy-10,13,17-trimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-one?
The IUPAC name of (8S,9S,10S,13S,14S,17S)-2,17-dihydroxy-10,13,17-trimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-one (CID 57376006) is (8S,9S,10S,13S,14S,17S)-2,17-dihydroxy-10,13,17-trimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-one.
What is the SMILES notation for (8S,9S,10S,13S,14S,17S)-2,17-dihydroxy-10,13,17-trimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-one?
The canonical SMILES for (8S,9S,10S,13S,14S,17S)-2,17-dihydroxy-10,13,17-trimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-one is C[C@]12C=C(O)C(=O)C=C1CC[C@H]1[C@@H]2CC[C@@]2(C)[C@H]1CC[C@]2(C)O.
What is the InChIKey of (8S,9S,10S,13S,14S,17S)-2,17-dihydroxy-10,13,17-trimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-one?
The InChIKey is LWCFGFNTFZFVOY-YUCWNLPMSA-N. The full InChI is InChI=1S/C20H28O3/c1-18-11-17(22)16(21)10-12(18)4-5-13-14(18)6-8-19(2)15(13)7-9-20(19,3)23/h10-11,13-15,22-23H,4-9H2,1-3H3/t13-,14-,15-,18-,19-,20-/m0/s1.
What are the key properties of (8S,9S,10S,13S,14S,17S)-2,17-dihydroxy-10,13,17-trimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-one?
(8S,9S,10S,13S,14S,17S)-2,17-dihydroxy-10,13,17-trimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-one has a molecular weight of 316.44 g/mol, XLogP of 3.93, 0 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (8S,9S,10S,13S,14S,17S)-2,17-dihydroxy-10,13,17-trimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-one is sourced from PubChem (CID 57376006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).