(3S,8R,9S,10S,13S,14S,17S)-17-[4-(6-chloro-2-pyridinyl)-2-hydroxybutan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol

C28H42ClNO2 — CID 155130733

IUPAC(3S,8R,9S,10S,13S,14S,17S)-17-[4-(6-chloro-2-pyridinyl)-2-hydroxybutan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol
SMILESCC(O)(CCc1cccc(Cl)n1)[C@H]1CC[C@H]2[C@@H]3CCC4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIInChI=1S/C28H42ClNO2/c1-26-14-12-20(31)17-18(26)7-8-21-22-9-10-24(27(22,2)15-13-23(21)26)28(3,32)16-11-19-5-4-6-25(29)30-19/h4-6,18,20-24,31-32H,7-17H2,1-3H3/t18?,20-,21-,22-,23-,24-,26-,27-,28?/m0/s1
InChIKeyPOAFIJJPKVLTNB-VVSAOEAWSA-N
MW460.10 g/mol
LogP6.44
Rot. Bonds4

About (3S,8R,9S,10S,13S,14S,17S)-17-[4-(6-chloro-2-pyridinyl)-2-hydroxybutan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol

(3S,8R,9S,10S,13S,14S,17S)-17-[4-(6-chloro-2-pyridinyl)-2-hydroxybutan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol (PubChem CID 155130733) has the molecular formula C28H42ClNO2 and a molecular weight of 460.10 g/mol. Its IUPAC name is (3S,8R,9S,10S,13S,14S,17S)-17-[4-(6-chloro-2-pyridinyl)-2-hydroxybutan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol.

Molecular Properties

Compound Name(3S,8R,9S,10S,13S,14S,17S)-17-[4-(6-chloro-2-pyridinyl)-2-hydroxybutan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol
PubChem CID155130733
Molecular FormulaC28H42ClNO2
Molecular Weight460.10 g/mol
Exact Mass459.29
IUPAC Name(3S,8R,9S,10S,13S,14S,17S)-17-[4-(6-chloro-2-pyridinyl)-2-hydroxybutan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol
SMILESCC(O)(CCc1cccc(Cl)n1)[C@H]1CC[C@H]2[C@@H]3CCC4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIInChI=1S/C28H42ClNO2/c1-26-14-12-20(31)17-18(26)7-8-21-22-9-10-24(27(22,2)15-13-23(21)26)28(3,32)16-11-19-5-4-6-25(29)30-19/h4-6,18,20-24,31-32H,7-17H2,1-3H3/t18?,20-,21-,22-,23-,24-,26-,27-,28?/m0/s1
InChIKeyPOAFIJJPKVLTNB-VVSAOEAWSA-N
XLogP6.44
TPSA53.35 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.10
LogP ≤ 56.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Analyze (3S,8R,9S,10S,13S,14S,17S)-17-[4-(6-chloro-2-pyridinyl)-2-hydroxybutan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol with MolForge

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Related Compounds

(3S,8R,9S,10S,13S,14S,17S)-17-[(2R)-2-hydroxy-4-(5-methylpyrazin-2-yl)butan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 129093068
(3S,8R,9S,10S,13S,14S,17S)-17-[(2R)-2-hydroxy-4-pyrimidin-4-ylbutan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 129091957
(3S,5S,8R,9S,10S,13S,14S,17S)-17-[(2R)-4-(4-fluorophenyl)-2-hydroxybutan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 129050437
(3S,8R,9S,10S,13S,14S,17S)-17-[(2R)-2-hydroxy-4-(6-methyl-3-pyridinyl)butan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 157351185
(3S,8R,9S,10S,13S,14S,17S)-17-[(2R)-4-(6-fluoro-3-pyridinyl)-2-hydroxybutan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 129091950
(3S,5S,8R,9S,10S,13S,14S,17S)-17-(1-hydroxy-1-pyridin-3-ylethyl)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 11761133
(3R,5S,8R,9S,10S,13S,14S,17S)-17-(2-hydroxypent-4-en-2-yl)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 166065543
2-[(3R,5S,8R,9S,10S,13S,14S,17S)-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylpropane-1,3-diol
CID 163519026
(3S,8S,9S,10R,13S,14S,17S)-17-[(2R)-2-hydroxy-4-pyridin-2-ylbutan-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 129091939
(3S,5S,8R,9S,10S,13S,14S)-17-chloro-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 101226170
6-[(3S,5S,8R,9S,10S,13S,14S,17R)-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2,3,6-trimethylhept-2-en-4-one
CID 14308997
(3S,5R,8R,9S,10S,13S,14S,16R,17R)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,16,17-triol
CID 11197600

Frequently Asked Questions

What is the IUPAC name of (3S,8R,9S,10S,13S,14S,17S)-17-[4-(6-chloro-2-pyridinyl)-2-hydroxybutan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol?
The IUPAC name of (3S,8R,9S,10S,13S,14S,17S)-17-[4-(6-chloro-2-pyridinyl)-2-hydroxybutan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol (CID 155130733) is (3S,8R,9S,10S,13S,14S,17S)-17-[4-(6-chloro-2-pyridinyl)-2-hydroxybutan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol.
What is the SMILES notation for (3S,8R,9S,10S,13S,14S,17S)-17-[4-(6-chloro-2-pyridinyl)-2-hydroxybutan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol?
The canonical SMILES for (3S,8R,9S,10S,13S,14S,17S)-17-[4-(6-chloro-2-pyridinyl)-2-hydroxybutan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol is CC(O)(CCc1cccc(Cl)n1)[C@H]1CC[C@H]2[C@@H]3CCC4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C.
What is the InChIKey of (3S,8R,9S,10S,13S,14S,17S)-17-[4-(6-chloro-2-pyridinyl)-2-hydroxybutan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol?
The InChIKey is POAFIJJPKVLTNB-VVSAOEAWSA-N. The full InChI is InChI=1S/C28H42ClNO2/c1-26-14-12-20(31)17-18(26)7-8-21-22-9-10-24(27(22,2)15-13-23(21)26)28(3,32)16-11-19-5-4-6-25(29)30-19/h4-6,18,20-24,31-32H,7-17H2,1-3H3/t18?,20-,21-,22-,23-,24-,26-,27-,28?/m0/s1.
What are the key properties of (3S,8R,9S,10S,13S,14S,17S)-17-[4-(6-chloro-2-pyridinyl)-2-hydroxybutan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol?
(3S,8R,9S,10S,13S,14S,17S)-17-[4-(6-chloro-2-pyridinyl)-2-hydroxybutan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol has a molecular weight of 460.10 g/mol, XLogP of 6.44, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,8R,9S,10S,13S,14S,17S)-17-[4-(6-chloro-2-pyridinyl)-2-hydroxybutan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol is sourced from PubChem (CID 155130733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).