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

C30H48O — CID 174793084

About (3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-(6-methyldec-9-yn-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-(6-methyldec-9-yn-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol (PubChem CID 174793084) has the molecular formula C30H48O and a molecular weight of 424.71 g/mol. Its IUPAC name is (3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-(6-methyldec-9-yn-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-(6-methyldec-9-yn-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
• PubChem CID: 174793084
• Molecular Formula: C30H48O
• Molecular Weight: 424.71 g/mol
• Exact Mass: 424.37
• IUPAC Name: (3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-(6-methyldec-9-yn-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
• SMILES: C#CCCC(C)CCCC(C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
• InChI: InChI=1S/C30H48O/c1-6-7-9-21(2)10-8-11-22(3)26-14-15-27-25-13-12-23-20-24(31)16-18-29(23,4)28(25)17-19-30(26,27)5/h1,12,21-22,24-28,31H,7-11,13-20H2,2-5H3/t21?,22?,24-,25-,26+,27-,28-,29-,30+/m0/s1
• InChIKey: QDIVGAQMSDFYHG-UHLVJNIOSA-N
• XLogP: 7.78
• TPSA: 20.23 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 1
• Rotatable Bonds: 7
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	424.71
LogP ≤ 5	7.78
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-(6-methyldec-9-yn-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-(6-methyldec-9-yn-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol (CID 174793084) is (3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-(6-methyldec-9-yn-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-(6-methyldec-9-yn-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-(6-methyldec-9-yn-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol is C#CCCC(C)CCCC(C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C.

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

The InChIKey is QDIVGAQMSDFYHG-UHLVJNIOSA-N. The full InChI is InChI=1S/C30H48O/c1-6-7-9-21(2)10-8-11-22(3)26-14-15-27-25-13-12-23-20-24(31)16-18-29(23,4)28(25)17-19-30(26,27)5/h1,12,21-22,24-28,31H,7-11,13-20H2,2-5H3/t21?,22?,24-,25-,26+,27-,28-,29-,30+/m0/s1.

What are the key properties of (3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-(6-methyldec-9-yn-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-(6-methyldec-9-yn-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 424.71 g/mol, XLogP of 7.78, 7 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-(6-methyldec-9-yn-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 174793084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).