4,10,13-trimethyl-17-(6-methyl-5-methylideneheptan-2-yl)-2,3,4,5,6,9,11,12,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol

C29H46O — CID 130355001

About 4,10,13-trimethyl-17-(6-methyl-5-methylideneheptan-2-yl)-2,3,4,5,6,9,11,12,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol

4,10,13-trimethyl-17-(6-methyl-5-methylideneheptan-2-yl)-2,3,4,5,6,9,11,12,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol (PubChem CID 130355001) has the molecular formula C29H46O and a molecular weight of 410.69 g/mol. Its IUPAC name is 4,10,13-trimethyl-17-(6-methyl-5-methylideneheptan-2-yl)-2,3,4,5,6,9,11,12,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol.

Molecular Properties

• Compound Name: 4,10,13-trimethyl-17-(6-methyl-5-methylideneheptan-2-yl)-2,3,4,5,6,9,11,12,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol
• PubChem CID: 130355001
• Molecular Formula: C29H46O
• Molecular Weight: 410.69 g/mol
• Exact Mass: 410.35
• IUPAC Name: 4,10,13-trimethyl-17-(6-methyl-5-methylideneheptan-2-yl)-2,3,4,5,6,9,11,12,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol
• SMILES: C=C(CCC(C)C1CC=C2C3=CCC4C(C)C(O)CCC4(C)C3CCC21C)C(C)C
• InChI: InChI=1S/C29H46O/c1-18(2)19(3)8-9-20(4)23-12-13-25-22-10-11-24-21(5)27(30)15-17-29(24,7)26(22)14-16-28(23,25)6/h10,13,18,20-21,23-24,26-27,30H,3,8-9,11-12,14-17H2,1-2,4-7H3
• InChIKey: TWOQTEWSRODDAA-UHFFFAOYSA-N
• XLogP: 7.72
• TPSA: 20.23 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 1
• Rotatable Bonds: 5
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	410.69
LogP ≤ 5	7.72
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 4,10,13-trimethyl-17-(6-methyl-5-methylideneheptan-2-yl)-2,3,4,5,6,9,11,12,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol?

The IUPAC name of 4,10,13-trimethyl-17-(6-methyl-5-methylideneheptan-2-yl)-2,3,4,5,6,9,11,12,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol (CID 130355001) is 4,10,13-trimethyl-17-(6-methyl-5-methylideneheptan-2-yl)-2,3,4,5,6,9,11,12,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol.

What is the SMILES notation for 4,10,13-trimethyl-17-(6-methyl-5-methylideneheptan-2-yl)-2,3,4,5,6,9,11,12,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol?

The canonical SMILES for 4,10,13-trimethyl-17-(6-methyl-5-methylideneheptan-2-yl)-2,3,4,5,6,9,11,12,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol is C=C(CCC(C)C1CC=C2C3=CCC4C(C)C(O)CCC4(C)C3CCC21C)C(C)C.

What is the InChIKey of 4,10,13-trimethyl-17-(6-methyl-5-methylideneheptan-2-yl)-2,3,4,5,6,9,11,12,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol?

The InChIKey is TWOQTEWSRODDAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H46O/c1-18(2)19(3)8-9-20(4)23-12-13-25-22-10-11-24-21(5)27(30)15-17-29(24,7)26(22)14-16-28(23,25)6/h10,13,18,20-21,23-24,26-27,30H,3,8-9,11-12,14-17H2,1-2,4-7H3.

What are the key properties of 4,10,13-trimethyl-17-(6-methyl-5-methylideneheptan-2-yl)-2,3,4,5,6,9,11,12,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol?

4,10,13-trimethyl-17-(6-methyl-5-methylideneheptan-2-yl)-2,3,4,5,6,9,11,12,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol has a molecular weight of 410.69 g/mol, XLogP of 7.72, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 4,10,13-trimethyl-17-(6-methyl-5-methylideneheptan-2-yl)-2,3,4,5,6,9,11,12,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol is sourced from PubChem (CID 130355001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).