17-(5,6-dimethylheptan-2-yl)-10,13-dimethyl-4-methylidene-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-3,11,14,15-tetrol

C29H48O4 — CID 76534100

About 17-(5,6-dimethylheptan-2-yl)-10,13-dimethyl-4-methylidene-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-3,11,14,15-tetrol

17-(5,6-dimethylheptan-2-yl)-10,13-dimethyl-4-methylidene-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-3,11,14,15-tetrol (PubChem CID 76534100) has the molecular formula C29H48O4 and a molecular weight of 460.70 g/mol. Its IUPAC name is 17-(5,6-dimethylheptan-2-yl)-10,13-dimethyl-4-methylidene-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-3,11,14,15-tetrol.

Molecular Properties

• Compound Name: 17-(5,6-dimethylheptan-2-yl)-10,13-dimethyl-4-methylidene-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-3,11,14,15-tetrol
• PubChem CID: 76534100
• Molecular Formula: C29H48O4
• Molecular Weight: 460.70 g/mol
• Exact Mass: 460.36
• IUPAC Name: 17-(5,6-dimethylheptan-2-yl)-10,13-dimethyl-4-methylidene-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-3,11,14,15-tetrol
• SMILES: C=C1C(O)CCC2(C)C3=C(CCC12)C1(O)C(O)CC(C(C)CCC(C)C(C)C)C1(C)CC3O
• InChI: InChI=1S/C29H48O4/c1-16(2)17(3)8-9-18(4)22-14-25(32)29(33)21-11-10-20-19(5)23(30)12-13-27(20,6)26(21)24(31)15-28(22,29)7/h16-18,20,22-25,30-33H,5,8-15H2,1-4,6-7H3
• InChIKey: CLYWNNIJUWKOSH-UHFFFAOYSA-N
• XLogP: 5.00
• TPSA: 80.92 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	460.70
LogP ≤ 5	5.00
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	4

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)-10,13-dimethyl-4-methylidene-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-3,11,14,15-tetrol?

The IUPAC name of 17-(5,6-dimethylheptan-2-yl)-10,13-dimethyl-4-methylidene-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-3,11,14,15-tetrol (CID 76534100) is 17-(5,6-dimethylheptan-2-yl)-10,13-dimethyl-4-methylidene-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-3,11,14,15-tetrol.

What is the SMILES notation for 17-(5,6-dimethylheptan-2-yl)-10,13-dimethyl-4-methylidene-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-3,11,14,15-tetrol?

The canonical SMILES for 17-(5,6-dimethylheptan-2-yl)-10,13-dimethyl-4-methylidene-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-3,11,14,15-tetrol is C=C1C(O)CCC2(C)C3=C(CCC12)C1(O)C(O)CC(C(C)CCC(C)C(C)C)C1(C)CC3O.

What is the InChIKey of 17-(5,6-dimethylheptan-2-yl)-10,13-dimethyl-4-methylidene-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-3,11,14,15-tetrol?

The InChIKey is CLYWNNIJUWKOSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H48O4/c1-16(2)17(3)8-9-18(4)22-14-25(32)29(33)21-11-10-20-19(5)23(30)12-13-27(20,6)26(21)24(31)15-28(22,29)7/h16-18,20,22-25,30-33H,5,8-15H2,1-4,6-7H3.

What are the key properties of 17-(5,6-dimethylheptan-2-yl)-10,13-dimethyl-4-methylidene-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-3,11,14,15-tetrol?

17-(5,6-dimethylheptan-2-yl)-10,13-dimethyl-4-methylidene-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-3,11,14,15-tetrol has a molecular weight of 460.70 g/mol, XLogP of 5.00, 5 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 17-(5,6-dimethylheptan-2-yl)-10,13-dimethyl-4-methylidene-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-3,11,14,15-tetrol is sourced from PubChem (CID 76534100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).