(9S,10R,13R,14R,17R)-10,13-dimethyl-17-[(2R)-6-methylhept-5-en-2-yl]-1,2,6,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one;(9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylhept-5-en-2-yl]-1,2,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one

C54H80O2 — CID 162062707

IUPAC(9S,10R,13R,14R,17R)-10,13-dimethyl-17-[(2R)-6-methylhept-5-en-2-yl]-1,2,6,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one;(9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylhept-5-en-2-yl]-1,2,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one
SMILESCC(C)=CCC[C@@H](C)[C@H]1CC[C@H]2C3=CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C.CC(C)=CCC[C@@H](C)[C@H]1CC[C@H]2C3C=CC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIInChI=1S/2C27H40O/c2*1-18(2)7-6-8-19(3)23-11-12-24-22-10-9-20-17-21(28)13-15-26(20,4)25(22)14-16-27(23,24)5/h7,10,17,19,23-25H,6,8-9,11-16H2,1-5H3;7,9-10,17,19,22-25H,6,8,11-16H2,1-5H3/t19-,23-,24+,25+,26+,27-;19-,22?,23-,24+,25+,26+,27-/m11/s1
InChIKeyZAAZWUQEEYROOW-XJWUATDBSA-N
MW761.23 g/mol
LogP14.73
Rot. Bonds8

About (9S,10R,13R,14R,17R)-10,13-dimethyl-17-[(2R)-6-methylhept-5-en-2-yl]-1,2,6,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one;(9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylhept-5-en-2-yl]-1,2,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one

(9S,10R,13R,14R,17R)-10,13-dimethyl-17-[(2R)-6-methylhept-5-en-2-yl]-1,2,6,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one;(9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylhept-5-en-2-yl]-1,2,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one (PubChem CID 162062707) has the molecular formula C54H80O2 and a molecular weight of 761.23 g/mol. Its IUPAC name is (9S,10R,13R,14R,17R)-10,13-dimethyl-17-[(2R)-6-methylhept-5-en-2-yl]-1,2,6,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one;(9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylhept-5-en-2-yl]-1,2,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one.

Molecular Properties

Compound Name(9S,10R,13R,14R,17R)-10,13-dimethyl-17-[(2R)-6-methylhept-5-en-2-yl]-1,2,6,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one;(9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylhept-5-en-2-yl]-1,2,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one
PubChem CID162062707
Molecular FormulaC54H80O2
Molecular Weight761.23 g/mol
Exact Mass760.62
IUPAC Name(9S,10R,13R,14R,17R)-10,13-dimethyl-17-[(2R)-6-methylhept-5-en-2-yl]-1,2,6,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one;(9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylhept-5-en-2-yl]-1,2,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one
SMILESCC(C)=CCC[C@@H](C)[C@H]1CC[C@H]2C3=CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C.CC(C)=CCC[C@@H](C)[C@H]1CC[C@H]2C3C=CC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIInChI=1S/2C27H40O/c2*1-18(2)7-6-8-19(3)23-11-12-24-22-10-9-20-17-21(28)13-15-26(20,4)25(22)14-16-27(23,24)5/h7,10,17,19,23-25H,6,8-9,11-16H2,1-5H3;7,9-10,17,19,22-25H,6,8,11-16H2,1-5H3/t19-,23-,24+,25+,26+,27-;19-,22?,23-,24+,25+,26+,27-/m11/s1
InChIKeyZAAZWUQEEYROOW-XJWUATDBSA-N
XLogP14.73
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500761.23
LogP ≤ 514.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (9S,10R,13R,14R,17R)-10,13-dimethyl-17-[(2R)-6-methylhept-5-en-2-yl]-1,2,6,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one;(9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylhept-5-en-2-yl]-1,2,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one with MolForge

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Related Compounds

(14R,17R)-10,13-dimethyl-17-[(2R)-6-methylhept-5-en-2-yl]-1,2,6,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one
CID 143505004
(2S,5R,10S)-6,11-dimethyl-5-[(2R)-6-methylhept-5-en-2-yl]tetracyclo[8.8.0.02,6.011,16]octadeca-15,17-dien-14-one
CID 143166307
(4bS,6aR,7R,10aS)-4a,6a-dimethyl-7-[(2R)-6-methylhept-5-en-2-yl]-4,4b,5,6,7,8,9,10,10a,10b-decahydro-3H-chrysen-2-one
CID 143166259
10,13-dimethyl-17-(5-oxohexan-2-yl)-1,2,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one
CID 58752733
(4R)-4-[(8R,9S,10R,13R,14S,17R)-10,13-dimethyl-3-oxo-1,2,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]pentanoic acid
CID 126969007
(10R,13R,17R)-17-[(2S)-5,6-dimethylheptan-2-yl]-10,13-dimethyl-1,2,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one
CID 171976634
10,13-dimethyl-17-(6-methyl-5-oxoheptan-2-yl)-1,2,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one
CID 59235655
methyl 4-(10,13-dimethyl-3-oxo-1,2,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl)pentanoate
CID 6428738
methyl (4R)-4-[(8S,9S,10R,13R,14S,17R)-10,13-dimethyl-3-oxo-1,2,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]pentanoate
CID 15250907
(10R,13R,17R)-17-[(6R)-7-hydroxy-6-methylheptan-2-yl]-10,13-dimethyl-1,2,6,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one
CID 71166303
7-hexan-2-yl-4a,6a-dimethyl-4,4b,5,6,7,8,9,10,10a,10b-decahydro-3H-chrysen-2-one
CID 143536941
(2S)-6-[(10R,13R,17R)-10,13-dimethyl-3-oxo-1,2,6,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]-2-methylheptanoic acid
CID 24900484

Frequently Asked Questions

What is the IUPAC name of (9S,10R,13R,14R,17R)-10,13-dimethyl-17-[(2R)-6-methylhept-5-en-2-yl]-1,2,6,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one;(9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylhept-5-en-2-yl]-1,2,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one?
The IUPAC name of (9S,10R,13R,14R,17R)-10,13-dimethyl-17-[(2R)-6-methylhept-5-en-2-yl]-1,2,6,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one;(9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylhept-5-en-2-yl]-1,2,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one (CID 162062707) is (9S,10R,13R,14R,17R)-10,13-dimethyl-17-[(2R)-6-methylhept-5-en-2-yl]-1,2,6,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one;(9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylhept-5-en-2-yl]-1,2,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one.
What is the SMILES notation for (9S,10R,13R,14R,17R)-10,13-dimethyl-17-[(2R)-6-methylhept-5-en-2-yl]-1,2,6,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one;(9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylhept-5-en-2-yl]-1,2,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one?
The canonical SMILES for (9S,10R,13R,14R,17R)-10,13-dimethyl-17-[(2R)-6-methylhept-5-en-2-yl]-1,2,6,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one;(9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylhept-5-en-2-yl]-1,2,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one is CC(C)=CCC[C@@H](C)[C@H]1CC[C@H]2C3=CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C.CC(C)=CCC[C@@H](C)[C@H]1CC[C@H]2C3C=CC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C.
What is the InChIKey of (9S,10R,13R,14R,17R)-10,13-dimethyl-17-[(2R)-6-methylhept-5-en-2-yl]-1,2,6,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one;(9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylhept-5-en-2-yl]-1,2,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one?
The InChIKey is ZAAZWUQEEYROOW-XJWUATDBSA-N. The full InChI is InChI=1S/2C27H40O/c2*1-18(2)7-6-8-19(3)23-11-12-24-22-10-9-20-17-21(28)13-15-26(20,4)25(22)14-16-27(23,24)5/h7,10,17,19,23-25H,6,8-9,11-16H2,1-5H3;7,9-10,17,19,22-25H,6,8,11-16H2,1-5H3/t19-,23-,24+,25+,26+,27-;19-,22?,23-,24+,25+,26+,27-/m11/s1.
What are the key properties of (9S,10R,13R,14R,17R)-10,13-dimethyl-17-[(2R)-6-methylhept-5-en-2-yl]-1,2,6,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one;(9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylhept-5-en-2-yl]-1,2,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one?
(9S,10R,13R,14R,17R)-10,13-dimethyl-17-[(2R)-6-methylhept-5-en-2-yl]-1,2,6,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one;(9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylhept-5-en-2-yl]-1,2,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one has a molecular weight of 761.23 g/mol, XLogP of 14.73, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (9S,10R,13R,14R,17R)-10,13-dimethyl-17-[(2R)-6-methylhept-5-en-2-yl]-1,2,6,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one;(9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylhept-5-en-2-yl]-1,2,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one is sourced from PubChem (CID 162062707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).