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

C29H50O — CID 163062174

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

(8S,10R)-17-[(2R,5R)-5-ethyl-6-methylheptan-2-yl]-8,10-dimethyl-2,3,4,7,9,11,12,13,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol (PubChem CID 163062174) has the molecular formula C29H50O and a molecular weight of 414.72 g/mol. Its IUPAC name is (8S,10R)-17-[(2R,5R)-5-ethyl-6-methylheptan-2-yl]-8,10-dimethyl-2,3,4,7,9,11,12,13,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol.

Molecular Properties

• Compound Name: (8S,10R)-17-[(2R,5R)-5-ethyl-6-methylheptan-2-yl]-8,10-dimethyl-2,3,4,7,9,11,12,13,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
• PubChem CID: 163062174
• Molecular Formula: C29H50O
• Molecular Weight: 414.72 g/mol
• Exact Mass: 414.39
• IUPAC Name: (8S,10R)-17-[(2R,5R)-5-ethyl-6-methylheptan-2-yl]-8,10-dimethyl-2,3,4,7,9,11,12,13,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
• SMILES: CCC(CC[C@@H](C)C1CCC2C1CCC1[C@@]2(C)CC=C2CC(O)CC[C@@]21C)C(C)C
• InChI: InChI=1S/C29H50O/c1-7-21(19(2)3)9-8-20(4)24-10-12-26-25(24)11-13-27-28(5)17-15-23(30)18-22(28)14-16-29(26,27)6/h14,19-21,23-27,30H,7-13,15-18H2,1-6H3/t20-,21?,23?,24?,25?,26?,27?,28+,29+/m1/s1
• InChIKey: SJBCPIPTNBLBFY-LTKZRENRSA-N
• XLogP: 8.02
• TPSA: 20.23 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 1
• Rotatable Bonds: 6
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	414.72
LogP ≤ 5	8.02
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (8S,10R)-17-[(2R,5R)-5-ethyl-6-methylheptan-2-yl]-8,10-dimethyl-2,3,4,7,9,11,12,13,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol?

The IUPAC name of (8S,10R)-17-[(2R,5R)-5-ethyl-6-methylheptan-2-yl]-8,10-dimethyl-2,3,4,7,9,11,12,13,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol (CID 163062174) is (8S,10R)-17-[(2R,5R)-5-ethyl-6-methylheptan-2-yl]-8,10-dimethyl-2,3,4,7,9,11,12,13,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol.

What is the SMILES notation for (8S,10R)-17-[(2R,5R)-5-ethyl-6-methylheptan-2-yl]-8,10-dimethyl-2,3,4,7,9,11,12,13,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol?

The canonical SMILES for (8S,10R)-17-[(2R,5R)-5-ethyl-6-methylheptan-2-yl]-8,10-dimethyl-2,3,4,7,9,11,12,13,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol is CCC(CC[C@@H](C)C1CCC2C1CCC1[C@@]2(C)CC=C2CC(O)CC[C@@]21C)C(C)C.

What is the InChIKey of (8S,10R)-17-[(2R,5R)-5-ethyl-6-methylheptan-2-yl]-8,10-dimethyl-2,3,4,7,9,11,12,13,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol?

The InChIKey is SJBCPIPTNBLBFY-LTKZRENRSA-N. The full InChI is InChI=1S/C29H50O/c1-7-21(19(2)3)9-8-20(4)24-10-12-26-25(24)11-13-27-28(5)17-15-23(30)18-22(28)14-16-29(26,27)6/h14,19-21,23-27,30H,7-13,15-18H2,1-6H3/t20-,21?,23?,24?,25?,26?,27?,28+,29+/m1/s1.

What are the key properties of (8S,10R)-17-[(2R,5R)-5-ethyl-6-methylheptan-2-yl]-8,10-dimethyl-2,3,4,7,9,11,12,13,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol?

(8S,10R)-17-[(2R,5R)-5-ethyl-6-methylheptan-2-yl]-8,10-dimethyl-2,3,4,7,9,11,12,13,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol has a molecular weight of 414.72 g/mol, XLogP of 8.02, 6 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for (8S,10R)-17-[(2R,5R)-5-ethyl-6-methylheptan-2-yl]-8,10-dimethyl-2,3,4,7,9,11,12,13,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol is sourced from PubChem (CID 163062174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).