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

C34H49NO2 — CID 71517656

IUPAC(8S,9S,10R,13R,14S,17R)-3-(4-methoxyphenyl)imino-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-one
SMILESCOc1ccc(/N=C2/C=C3C(=O)C[C@H]4[C@@H]5CC[C@H]([C@H](C)CCCC(C)C)[C@@]5(C)CC[C@@H]4[C@@]3(C)CC2)cc1
InChIInChI=1S/C34H49NO2/c1-22(2)8-7-9-23(3)28-14-15-29-27-21-32(36)31-20-25(35-24-10-12-26(37-6)13-11-24)16-18-34(31,5)30(27)17-19-33(28,29)4/h10-13,20,22-23,27-30H,7-9,14-19,21H2,1-6H3/b35-25+/t23-,27+,28-,29+,30+,33-,34-/m1/s1
InChIKeyGJKQFMQHNLLDEY-DZEPJLTRSA-N
MW503.77 g/mol
LogP8.99
Rot. Bonds7

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

(8S,9S,10R,13R,14S,17R)-3-(4-methoxyphenyl)imino-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-one (PubChem CID 71517656) has the molecular formula C34H49NO2 and a molecular weight of 503.77 g/mol. Its IUPAC name is (8S,9S,10R,13R,14S,17R)-3-(4-methoxyphenyl)imino-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-one.

Molecular Properties

Compound Name(8S,9S,10R,13R,14S,17R)-3-(4-methoxyphenyl)imino-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-one
PubChem CID71517656
Molecular FormulaC34H49NO2
Molecular Weight503.77 g/mol
Exact Mass503.38
IUPAC Name(8S,9S,10R,13R,14S,17R)-3-(4-methoxyphenyl)imino-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-one
SMILESCOc1ccc(/N=C2/C=C3C(=O)C[C@H]4[C@@H]5CC[C@H]([C@H](C)CCCC(C)C)[C@@]5(C)CC[C@@H]4[C@@]3(C)CC2)cc1
InChIInChI=1S/C34H49NO2/c1-22(2)8-7-9-23(3)28-14-15-29-27-21-32(36)31-20-25(35-24-10-12-26(37-6)13-11-24)16-18-34(31,5)30(27)17-19-33(28,29)4/h10-13,20,22-23,27-30H,7-9,14-19,21H2,1-6H3/b35-25+/t23-,27+,28-,29+,30+,33-,34-/m1/s1
InChIKeyGJKQFMQHNLLDEY-DZEPJLTRSA-N
XLogP8.99
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.77
LogP ≤ 58.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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

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Related Compounds

(8R,9R,10R,13R,14R,17S)-3-hydroxyimino-10,13-dimethyl-17-[(2S)-6-methylheptan-2-yl]-2,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-one
CID 129439390
(8S,9S,10R,13R,14S,17R)-3-hydroxyimino-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-one
CID 87257911
(10R,13R)-10,13-dimethyl-17-(6-methylheptan-2-yl)-2,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-3,6-dione
CID 90435765
(3S,8S,9S,10R,13R,14S,17R)-3-fluoro-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,3,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-6-one
CID 22296559
(8R,9R,10R,13S,14R,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,3,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-6-one
CID 125030403
(6E,8S,9S,10R,13R,14S,17R)-6-hydroxyimino-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one
CID 10811705
(8S,9S,10R,13R,14S,17R)-17-[(2R)-5-ethyl-6-methylheptan-2-yl]-3-hydroxyimino-10,13-dimethyl-2,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-one
CID 87257864
(10R,13R)-17-[(2R,5R)-5-ethyl-6-methylheptan-2-yl]-10,13-dimethyl-2,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-3,6-dione
CID 11743229
(8S,9S,10R,13R,14S,17R)-17-(5-ethyl-6-methylheptan-2-yl)-10,13-dimethyl-2,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-3,6-dione
CID 154790177
10,13-dimethyl-17-(6-methylheptan-2-yl)-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 167995481
(8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 159132532
(1S,2R,11R,12S,15R,16R)-9-hydroxy-2,16-dimethyl-15-[(2R)-6-methylheptan-2-yl]tetracyclo[9.7.0.02,7.012,16]octadec-6-en-5-one
CID 156748541

Frequently Asked Questions

What is the IUPAC name of (8S,9S,10R,13R,14S,17R)-3-(4-methoxyphenyl)imino-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-one?
The IUPAC name of (8S,9S,10R,13R,14S,17R)-3-(4-methoxyphenyl)imino-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-one (CID 71517656) is (8S,9S,10R,13R,14S,17R)-3-(4-methoxyphenyl)imino-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-one.
What is the SMILES notation for (8S,9S,10R,13R,14S,17R)-3-(4-methoxyphenyl)imino-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-one?
The canonical SMILES for (8S,9S,10R,13R,14S,17R)-3-(4-methoxyphenyl)imino-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-one is COc1ccc(/N=C2/C=C3C(=O)C[C@H]4[C@@H]5CC[C@H]([C@H](C)CCCC(C)C)[C@@]5(C)CC[C@@H]4[C@@]3(C)CC2)cc1.
What is the InChIKey of (8S,9S,10R,13R,14S,17R)-3-(4-methoxyphenyl)imino-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-one?
The InChIKey is GJKQFMQHNLLDEY-DZEPJLTRSA-N. The full InChI is InChI=1S/C34H49NO2/c1-22(2)8-7-9-23(3)28-14-15-29-27-21-32(36)31-20-25(35-24-10-12-26(37-6)13-11-24)16-18-34(31,5)30(27)17-19-33(28,29)4/h10-13,20,22-23,27-30H,7-9,14-19,21H2,1-6H3/b35-25+/t23-,27+,28-,29+,30+,33-,34-/m1/s1.
What are the key properties of (8S,9S,10R,13R,14S,17R)-3-(4-methoxyphenyl)imino-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-one?
(8S,9S,10R,13R,14S,17R)-3-(4-methoxyphenyl)imino-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-one has a molecular weight of 503.77 g/mol, XLogP of 8.99, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (8S,9S,10R,13R,14S,17R)-3-(4-methoxyphenyl)imino-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-one is sourced from PubChem (CID 71517656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).