17-(5,6-dimethylheptan-2-yl)-3,9-dihydroxy-10,13-dimethyl-4-methylidene-1,2,3,5,6,7,11,12,16,17-decahydrocyclopenta[a]phenanthren-15-one

C29H46O3 — CID 162945344

About 17-(5,6-dimethylheptan-2-yl)-3,9-dihydroxy-10,13-dimethyl-4-methylidene-1,2,3,5,6,7,11,12,16,17-decahydrocyclopenta[a]phenanthren-15-one

17-(5,6-dimethylheptan-2-yl)-3,9-dihydroxy-10,13-dimethyl-4-methylidene-1,2,3,5,6,7,11,12,16,17-decahydrocyclopenta[a]phenanthren-15-one (PubChem CID 162945344) has the molecular formula C29H46O3 and a molecular weight of 442.68 g/mol. Its IUPAC name is 17-(5,6-dimethylheptan-2-yl)-3,9-dihydroxy-10,13-dimethyl-4-methylidene-1,2,3,5,6,7,11,12,16,17-decahydrocyclopenta[a]phenanthren-15-one.

Molecular Properties

• Compound Name: 17-(5,6-dimethylheptan-2-yl)-3,9-dihydroxy-10,13-dimethyl-4-methylidene-1,2,3,5,6,7,11,12,16,17-decahydrocyclopenta[a]phenanthren-15-one
• PubChem CID: 162945344
• Molecular Formula: C29H46O3
• Molecular Weight: 442.68 g/mol
• Exact Mass: 442.34
• IUPAC Name: 17-(5,6-dimethylheptan-2-yl)-3,9-dihydroxy-10,13-dimethyl-4-methylidene-1,2,3,5,6,7,11,12,16,17-decahydrocyclopenta[a]phenanthren-15-one
• SMILES: C=C1C(O)CCC2(C)C1CCC1=C3C(=O)CC(C(C)CCC(C)C(C)C)C3(C)CCC12O
• InChI: InChI=1S/C29H46O3/c1-17(2)18(3)8-9-19(4)23-16-25(31)26-22-11-10-21-20(5)24(30)12-13-28(21,7)29(22,32)15-14-27(23,26)6/h17-19,21,23-24,30,32H,5,8-16H2,1-4,6-7H3
• InChIKey: UUNSVTLYXUARLO-UHFFFAOYSA-N
• XLogP: 6.24
• TPSA: 57.53 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	442.68
LogP ≤ 5	6.24
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 17-(5,6-dimethylheptan-2-yl)-3,9-dihydroxy-10,13-dimethyl-4-methylidene-1,2,3,5,6,7,11,12,16,17-decahydrocyclopenta[a]phenanthren-15-one?

The IUPAC name of 17-(5,6-dimethylheptan-2-yl)-3,9-dihydroxy-10,13-dimethyl-4-methylidene-1,2,3,5,6,7,11,12,16,17-decahydrocyclopenta[a]phenanthren-15-one (CID 162945344) is 17-(5,6-dimethylheptan-2-yl)-3,9-dihydroxy-10,13-dimethyl-4-methylidene-1,2,3,5,6,7,11,12,16,17-decahydrocyclopenta[a]phenanthren-15-one.

What is the SMILES notation for 17-(5,6-dimethylheptan-2-yl)-3,9-dihydroxy-10,13-dimethyl-4-methylidene-1,2,3,5,6,7,11,12,16,17-decahydrocyclopenta[a]phenanthren-15-one?

The canonical SMILES for 17-(5,6-dimethylheptan-2-yl)-3,9-dihydroxy-10,13-dimethyl-4-methylidene-1,2,3,5,6,7,11,12,16,17-decahydrocyclopenta[a]phenanthren-15-one is C=C1C(O)CCC2(C)C1CCC1=C3C(=O)CC(C(C)CCC(C)C(C)C)C3(C)CCC12O.

What is the InChIKey of 17-(5,6-dimethylheptan-2-yl)-3,9-dihydroxy-10,13-dimethyl-4-methylidene-1,2,3,5,6,7,11,12,16,17-decahydrocyclopenta[a]phenanthren-15-one?

The InChIKey is UUNSVTLYXUARLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H46O3/c1-17(2)18(3)8-9-19(4)23-16-25(31)26-22-11-10-21-20(5)24(30)12-13-28(21,7)29(22,32)15-14-27(23,26)6/h17-19,21,23-24,30,32H,5,8-16H2,1-4,6-7H3.

What are the key properties of 17-(5,6-dimethylheptan-2-yl)-3,9-dihydroxy-10,13-dimethyl-4-methylidene-1,2,3,5,6,7,11,12,16,17-decahydrocyclopenta[a]phenanthren-15-one?

17-(5,6-dimethylheptan-2-yl)-3,9-dihydroxy-10,13-dimethyl-4-methylidene-1,2,3,5,6,7,11,12,16,17-decahydrocyclopenta[a]phenanthren-15-one has a molecular weight of 442.68 g/mol, XLogP of 6.24, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 17-(5,6-dimethylheptan-2-yl)-3,9-dihydroxy-10,13-dimethyl-4-methylidene-1,2,3,5,6,7,11,12,16,17-decahydrocyclopenta[a]phenanthren-15-one is sourced from PubChem (CID 162945344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).