(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[4-(6-methyl-2-pyridinyl)butan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol

C29H43NO — CID 170305914

IUPAC(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[4-(6-methyl-2-pyridinyl)butan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
SMILESCc1cccc(CCC(C)[C@H]2CC[C@H]3[C@@H]4CC=C5C[C@@H](O)CC[C@]5(C)[C@H]4CC[C@]23C)n1
InChIInChI=1S/C29H43NO/c1-19(8-10-22-7-5-6-20(2)30-22)25-12-13-26-24-11-9-21-18-23(31)14-16-28(21,3)27(24)15-17-29(25,26)4/h5-7,9,19,23-27,31H,8,10-18H2,1-4H3/t19?,23-,24-,25+,26-,27-,28-,29+/m0/s1
InChIKeyAPQPYQXDCJSQAH-BPWFBZBOSA-N
MW421.67 g/mol
LogP6.90
Rot. Bonds4

About (3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[4-(6-methyl-2-pyridinyl)butan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol

(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[4-(6-methyl-2-pyridinyl)butan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol (PubChem CID 170305914) has the molecular formula C29H43NO and a molecular weight of 421.67 g/mol. Its IUPAC name is (3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[4-(6-methyl-2-pyridinyl)butan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol.

Molecular Properties

Compound Name(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[4-(6-methyl-2-pyridinyl)butan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
PubChem CID170305914
Molecular FormulaC29H43NO
Molecular Weight421.67 g/mol
Exact Mass421.33
IUPAC Name(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[4-(6-methyl-2-pyridinyl)butan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
SMILESCc1cccc(CCC(C)[C@H]2CC[C@H]3[C@@H]4CC=C5C[C@@H](O)CC[C@]5(C)[C@H]4CC[C@]23C)n1
InChIInChI=1S/C29H43NO/c1-19(8-10-22-7-5-6-20(2)30-22)25-12-13-26-24-11-9-21-18-23(31)14-16-28(21,3)27(24)15-17-29(25,26)4/h5-7,9,19,23-27,31H,8,10-18H2,1-4H3/t19?,23-,24-,25+,26-,27-,28-,29+/m0/s1
InChIKeyAPQPYQXDCJSQAH-BPWFBZBOSA-N
XLogP6.90
TPSA33.12 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500421.67
LogP ≤ 56.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[4-(6-methyl-2-pyridinyl)butan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol with MolForge

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Related Compounds

(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[4-[6-(trifluoromethyl)-2-pyridinyl]butan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 170306357
10,13-dimethyl-17-(4-pyridazin-3-ylbutan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 145304000
(3R,8R,9R,10R,13R,14R,17R)-10,13-dimethyl-17-[(2R)-6-methylhept-5-en-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 162965236
(3S)-10,13-dimethyl-17-(6-methylhept-5-en-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 6432322
(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-4-pyridin-4-ylbutan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 169312552
(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[4-(3-methyl-2-pyridinyl)butan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 170306251
(3S,8S,9S,10R,13R,14S,17R)-17-[(2R)-4-(5-methoxy-2-pyridinyl)butan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 169312579
(3S,8S,9R,10R,13S,14R,17R)-17-[(2R,5R)-5-ethyl-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 162965367
(3S,8S,10R,13R)-17-(5-ethyl-6-methylheptan-2-yl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 5321343
(3R,8R,9R,10S,13R,14R,17S)-17-[(2R,5R)-5-ethyl-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 162965363
(3S,8S,9S,10R,13R,14S,17R)-17-[4-(4-methoxy-2-pyridinyl)butan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 170306446
(3R,10S,13S)-10,13-dimethyl-17-[(E)-6-phenylhept-5-en-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 17369971

Frequently Asked Questions

What is the IUPAC name of (3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[4-(6-methyl-2-pyridinyl)butan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol?
The IUPAC name of (3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[4-(6-methyl-2-pyridinyl)butan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol (CID 170305914) is (3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[4-(6-methyl-2-pyridinyl)butan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol.
What is the SMILES notation for (3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[4-(6-methyl-2-pyridinyl)butan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol?
The canonical SMILES for (3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[4-(6-methyl-2-pyridinyl)butan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol is Cc1cccc(CCC(C)[C@H]2CC[C@H]3[C@@H]4CC=C5C[C@@H](O)CC[C@]5(C)[C@H]4CC[C@]23C)n1.
What is the InChIKey of (3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[4-(6-methyl-2-pyridinyl)butan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol?
The InChIKey is APQPYQXDCJSQAH-BPWFBZBOSA-N. The full InChI is InChI=1S/C29H43NO/c1-19(8-10-22-7-5-6-20(2)30-22)25-12-13-26-24-11-9-21-18-23(31)14-16-28(21,3)27(24)15-17-29(25,26)4/h5-7,9,19,23-27,31H,8,10-18H2,1-4H3/t19?,23-,24-,25+,26-,27-,28-,29+/m0/s1.
What are the key properties of (3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[4-(6-methyl-2-pyridinyl)butan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol?
(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[4-(6-methyl-2-pyridinyl)butan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol has a molecular weight of 421.67 g/mol, XLogP of 6.90, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[4-(6-methyl-2-pyridinyl)butan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol is sourced from PubChem (CID 170305914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).