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

C27H44O2 — CID 162985572

IUPAC(8S,9S,10R,13R,14S,17S)-17-[(2S,6S)-7-hydroxy-6-methylheptan-2-yl]-10,13-dimethyl-1,2,3,4,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-7-one
SMILESC[C@H](CO)CCC[C@H](C)[C@@H]1CC[C@H]2[C@@H]3C(=O)C=C4CCCC[C@]4(C)[C@H]3CC[C@@]21C
InChIInChI=1S/C27H44O2/c1-18(17-28)8-7-9-19(2)21-11-12-22-25-23(13-15-27(21,22)4)26(3)14-6-5-10-20(26)16-24(25)29/h16,18-19,21-23,25,28H,5-15,17H2,1-4H3/t18-,19-,21-,22-,23-,25-,26-,27+/m0/s1
InChIKeyINGQVDPVKKTMHJ-MDZUPCNOSA-N
MW400.65 g/mol
LogP6.57
Rot. Bonds6

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

(8S,9S,10R,13R,14S,17S)-17-[(2S,6S)-7-hydroxy-6-methylheptan-2-yl]-10,13-dimethyl-1,2,3,4,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-7-one (PubChem CID 162985572) has the molecular formula C27H44O2 and a molecular weight of 400.65 g/mol. Its IUPAC name is (8S,9S,10R,13R,14S,17S)-17-[(2S,6S)-7-hydroxy-6-methylheptan-2-yl]-10,13-dimethyl-1,2,3,4,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-7-one.

Molecular Properties

Compound Name(8S,9S,10R,13R,14S,17S)-17-[(2S,6S)-7-hydroxy-6-methylheptan-2-yl]-10,13-dimethyl-1,2,3,4,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-7-one
PubChem CID162985572
Molecular FormulaC27H44O2
Molecular Weight400.65 g/mol
Exact Mass400.33
IUPAC Name(8S,9S,10R,13R,14S,17S)-17-[(2S,6S)-7-hydroxy-6-methylheptan-2-yl]-10,13-dimethyl-1,2,3,4,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-7-one
SMILESC[C@H](CO)CCC[C@H](C)[C@@H]1CC[C@H]2[C@@H]3C(=O)C=C4CCCC[C@]4(C)[C@H]3CC[C@@]21C
InChIInChI=1S/C27H44O2/c1-18(17-28)8-7-9-19(2)21-11-12-22-25-23(13-15-27(21,22)4)26(3)14-6-5-10-20(26)16-24(25)29/h16,18-19,21-23,25,28H,5-15,17H2,1-4H3/t18-,19-,21-,22-,23-,25-,26-,27+/m0/s1
InChIKeyINGQVDPVKKTMHJ-MDZUPCNOSA-N
XLogP6.57
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.65
LogP ≤ 56.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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

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Related Compounds

(8S,9S,10R,13R,14S,17R)-17-[(2R)-7-hydroxy-6-methylheptan-2-yl]-10,13-dimethyl-1,2,3,4,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-7-one
CID 70181573
(3S,8S,9S,10R,13R,14S,17R)-3-hydroxy-17-(7-hydroxy-6-methylheptan-2-yl)-10,13-dimethyl-1,2,3,4,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-7-one
CID 135312985
(3S)-3-hydroxy-10,13-dimethyl-17-(6-methylheptan-2-yl)-1,2,3,4,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-7-one
CID 91746649
actinium;(10R,13R,17R)-3-hydroxy-10,13-dimethyl-17-(6-methylheptan-2-yl)-1,2,3,4,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-7-one
CID 59884221
(3R,8S,9S,10R,13R,14S,17R)-2,3-dihydroxy-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,3,4,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-7-one
CID 175448755
[(8S,9S,10R,13R,14S,17R)-3-acetyloxy-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-7-oxo-2,4,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 67749616
(3S,8S,9S,10R,13R,14S,17R)-17-[(2R)-6,6-dimethylheptan-2-yl]-3-hydroxy-10,13-dimethyl-1,2,3,4,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-7-one
CID 54433153
3-hydroxy-17-(6-hydroxy-6-methylheptan-2-yl)-10,13-dimethyl-1,2,3,4,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-7-one
CID 23063843
[(3R,8S,9S,10R,13R,14S,17S)-10,13-dimethyl-17-[(2S)-6-methylheptan-2-yl]-7-oxo-1,2,3,4,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate
CID 124906072
(3S,8R,9R,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-3-[(2-methylpropan-2-yl)oxy]-1,2,3,4,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-7-one
CID 11945058
(8S,9S,10R,13R,14S,17R)-3-hydroxy-10,13-dimethyl-17-[(2R)-6-methylhept-5-en-2-yl]-1,2,3,4,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-7-one
CID 70152421
(3S,8S,9S,10R,13R,14S,17R)-17-[(2R,5S)-5,6-dimethylheptan-2-yl]-3-hydroxy-10,13-dimethyl-1,2,3,4,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-7-one
CID 71307326

Frequently Asked Questions

What is the IUPAC name of (8S,9S,10R,13R,14S,17S)-17-[(2S,6S)-7-hydroxy-6-methylheptan-2-yl]-10,13-dimethyl-1,2,3,4,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-7-one?
The IUPAC name of (8S,9S,10R,13R,14S,17S)-17-[(2S,6S)-7-hydroxy-6-methylheptan-2-yl]-10,13-dimethyl-1,2,3,4,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-7-one (CID 162985572) is (8S,9S,10R,13R,14S,17S)-17-[(2S,6S)-7-hydroxy-6-methylheptan-2-yl]-10,13-dimethyl-1,2,3,4,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-7-one.
What is the SMILES notation for (8S,9S,10R,13R,14S,17S)-17-[(2S,6S)-7-hydroxy-6-methylheptan-2-yl]-10,13-dimethyl-1,2,3,4,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-7-one?
The canonical SMILES for (8S,9S,10R,13R,14S,17S)-17-[(2S,6S)-7-hydroxy-6-methylheptan-2-yl]-10,13-dimethyl-1,2,3,4,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-7-one is C[C@H](CO)CCC[C@H](C)[C@@H]1CC[C@H]2[C@@H]3C(=O)C=C4CCCC[C@]4(C)[C@H]3CC[C@@]21C.
What is the InChIKey of (8S,9S,10R,13R,14S,17S)-17-[(2S,6S)-7-hydroxy-6-methylheptan-2-yl]-10,13-dimethyl-1,2,3,4,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-7-one?
The InChIKey is INGQVDPVKKTMHJ-MDZUPCNOSA-N. The full InChI is InChI=1S/C27H44O2/c1-18(17-28)8-7-9-19(2)21-11-12-22-25-23(13-15-27(21,22)4)26(3)14-6-5-10-20(26)16-24(25)29/h16,18-19,21-23,25,28H,5-15,17H2,1-4H3/t18-,19-,21-,22-,23-,25-,26-,27+/m0/s1.
What are the key properties of (8S,9S,10R,13R,14S,17S)-17-[(2S,6S)-7-hydroxy-6-methylheptan-2-yl]-10,13-dimethyl-1,2,3,4,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-7-one?
(8S,9S,10R,13R,14S,17S)-17-[(2S,6S)-7-hydroxy-6-methylheptan-2-yl]-10,13-dimethyl-1,2,3,4,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-7-one has a molecular weight of 400.65 g/mol, XLogP of 6.57, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (8S,9S,10R,13R,14S,17S)-17-[(2S,6S)-7-hydroxy-6-methylheptan-2-yl]-10,13-dimethyl-1,2,3,4,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-7-one is sourced from PubChem (CID 162985572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).