(3S,6S,8S,9S,10R,13R,14S,17R)-6-chloro-17-[(2R,5R)-5-ethyl-6-methylheptan-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

C29H51ClO — CID 154374864

About (3S,6S,8S,9S,10R,13R,14S,17R)-6-chloro-17-[(2R,5R)-5-ethyl-6-methylheptan-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,6S,8S,9S,10R,13R,14S,17R)-6-chloro-17-[(2R,5R)-5-ethyl-6-methylheptan-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 154374864) has the molecular formula C29H51ClO and a molecular weight of 451.18 g/mol. Its IUPAC name is (3S,6S,8S,9S,10R,13R,14S,17R)-6-chloro-17-[(2R,5R)-5-ethyl-6-methylheptan-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,6S,8S,9S,10R,13R,14S,17R)-6-chloro-17-[(2R,5R)-5-ethyl-6-methylheptan-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: 154374864
• Molecular Formula: C29H51ClO
• Molecular Weight: 451.18 g/mol
• Exact Mass: 450.36
• IUPAC Name: (3S,6S,8S,9S,10R,13R,14S,17R)-6-chloro-17-[(2R,5R)-5-ethyl-6-methylheptan-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
• SMILES: CCC(CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3C[C@H](Cl)C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C)C(C)C
• InChI: InChI=1S/C29H51ClO/c1-7-20(18(2)3)9-8-19(4)23-10-11-24-22-17-27(30)26-16-21(31)12-14-29(26,6)25(22)13-15-28(23,24)5/h18-27,31H,7-17H2,1-6H3/t19-,20?,21+,22+,23-,24+,25+,26?,27+,28-,29-/m1/s1
• InChIKey: LIAAUYBWQNDNGH-QTFHYPGISA-N
• XLogP: 8.32
• TPSA: 20.23 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 1
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	451.18
LogP ≤ 5	8.32
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3S,6S,8S,9S,10R,13R,14S,17R)-6-chloro-17-[(2R,5R)-5-ethyl-6-methylheptan-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,6S,8S,9S,10R,13R,14S,17R)-6-chloro-17-[(2R,5R)-5-ethyl-6-methylheptan-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 154374864) is (3S,6S,8S,9S,10R,13R,14S,17R)-6-chloro-17-[(2R,5R)-5-ethyl-6-methylheptan-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,6S,8S,9S,10R,13R,14S,17R)-6-chloro-17-[(2R,5R)-5-ethyl-6-methylheptan-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,6S,8S,9S,10R,13R,14S,17R)-6-chloro-17-[(2R,5R)-5-ethyl-6-methylheptan-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 CCC(CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3C[C@H](Cl)C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C)C(C)C.

What is the InChIKey of (3S,6S,8S,9S,10R,13R,14S,17R)-6-chloro-17-[(2R,5R)-5-ethyl-6-methylheptan-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 LIAAUYBWQNDNGH-QTFHYPGISA-N. The full InChI is InChI=1S/C29H51ClO/c1-7-20(18(2)3)9-8-19(4)23-10-11-24-22-17-27(30)26-16-21(31)12-14-29(26,6)25(22)13-15-28(23,24)5/h18-27,31H,7-17H2,1-6H3/t19-,20?,21+,22+,23-,24+,25+,26?,27+,28-,29-/m1/s1.

What are the key properties of (3S,6S,8S,9S,10R,13R,14S,17R)-6-chloro-17-[(2R,5R)-5-ethyl-6-methylheptan-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,6S,8S,9S,10R,13R,14S,17R)-6-chloro-17-[(2R,5R)-5-ethyl-6-methylheptan-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 451.18 g/mol, XLogP of 8.32, 6 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,6S,8S,9S,10R,13R,14S,17R)-6-chloro-17-[(2R,5R)-5-ethyl-6-methylheptan-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 154374864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).