17-(5-ethyl-6-methylheptan-2-yl)-10,13-dimethyl-2,3,4,6,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-3,5,6,9-tetrol

C29H50O4 — CID 14779501

About 17-(5-ethyl-6-methylheptan-2-yl)-10,13-dimethyl-2,3,4,6,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-3,5,6,9-tetrol

17-(5-ethyl-6-methylheptan-2-yl)-10,13-dimethyl-2,3,4,6,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-3,5,6,9-tetrol (PubChem CID 14779501) has the molecular formula C29H50O4 and a molecular weight of 462.72 g/mol. Its IUPAC name is 17-(5-ethyl-6-methylheptan-2-yl)-10,13-dimethyl-2,3,4,6,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-3,5,6,9-tetrol.

Molecular Properties

• Compound Name: 17-(5-ethyl-6-methylheptan-2-yl)-10,13-dimethyl-2,3,4,6,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-3,5,6,9-tetrol
• PubChem CID: 14779501
• Molecular Formula: C29H50O4
• Molecular Weight: 462.72 g/mol
• Exact Mass: 462.37
• IUPAC Name: 17-(5-ethyl-6-methylheptan-2-yl)-10,13-dimethyl-2,3,4,6,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-3,5,6,9-tetrol
• SMILES: CCC(CCC(C)C1CCC2C3=CC(O)C4(O)CC(O)CCC4(C)C3(O)CCC21C)C(C)C
• InChI: InChI=1S/C29H50O4/c1-7-20(18(2)3)9-8-19(4)22-10-11-23-24-16-25(31)29(33)17-21(30)12-13-27(29,6)28(24,32)15-14-26(22,23)5/h16,18-23,25,30-33H,7-15,17H2,1-6H3
• InChIKey: NGBGJSVEUDBLJL-UHFFFAOYSA-N
• XLogP: 5.23
• TPSA: 80.92 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	462.72
LogP ≤ 5	5.23
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-ethyl-6-methylheptan-2-yl)-10,13-dimethyl-2,3,4,6,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-3,5,6,9-tetrol?

The IUPAC name of 17-(5-ethyl-6-methylheptan-2-yl)-10,13-dimethyl-2,3,4,6,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-3,5,6,9-tetrol (CID 14779501) is 17-(5-ethyl-6-methylheptan-2-yl)-10,13-dimethyl-2,3,4,6,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-3,5,6,9-tetrol.

What is the SMILES notation for 17-(5-ethyl-6-methylheptan-2-yl)-10,13-dimethyl-2,3,4,6,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-3,5,6,9-tetrol?

The canonical SMILES for 17-(5-ethyl-6-methylheptan-2-yl)-10,13-dimethyl-2,3,4,6,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-3,5,6,9-tetrol is CCC(CCC(C)C1CCC2C3=CC(O)C4(O)CC(O)CCC4(C)C3(O)CCC21C)C(C)C.

What is the InChIKey of 17-(5-ethyl-6-methylheptan-2-yl)-10,13-dimethyl-2,3,4,6,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-3,5,6,9-tetrol?

The InChIKey is NGBGJSVEUDBLJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H50O4/c1-7-20(18(2)3)9-8-19(4)22-10-11-23-24-16-25(31)29(33)17-21(30)12-13-27(29,6)28(24,32)15-14-26(22,23)5/h16,18-23,25,30-33H,7-15,17H2,1-6H3.

What are the key properties of 17-(5-ethyl-6-methylheptan-2-yl)-10,13-dimethyl-2,3,4,6,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-3,5,6,9-tetrol?

17-(5-ethyl-6-methylheptan-2-yl)-10,13-dimethyl-2,3,4,6,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-3,5,6,9-tetrol has a molecular weight of 462.72 g/mol, XLogP of 5.23, 6 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 17-(5-ethyl-6-methylheptan-2-yl)-10,13-dimethyl-2,3,4,6,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-3,5,6,9-tetrol is sourced from PubChem (CID 14779501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).