10,13-dimethyl-17-(5,6,6-trimethylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-2,3-diol

C29H50O2 — CID 162870899

About 10,13-dimethyl-17-(5,6,6-trimethylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-2,3-diol

10,13-dimethyl-17-(5,6,6-trimethylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-2,3-diol (PubChem CID 162870899) has the molecular formula C29H50O2 and a molecular weight of 430.72 g/mol. Its IUPAC name is 10,13-dimethyl-17-(5,6,6-trimethylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-2,3-diol.

Molecular Properties

• Compound Name: 10,13-dimethyl-17-(5,6,6-trimethylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-2,3-diol
• PubChem CID: 162870899
• Molecular Formula: C29H50O2
• Molecular Weight: 430.72 g/mol
• Exact Mass: 430.38
• IUPAC Name: 10,13-dimethyl-17-(5,6,6-trimethylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-2,3-diol
• SMILES: CC(CCC(C)C(C)(C)C)C1CCC2C3CC=C4CC(O)C(O)CC4(C)C3CCC12C
• InChI: InChI=1S/C29H50O2/c1-18(8-9-19(2)27(3,4)5)22-12-13-23-21-11-10-20-16-25(30)26(31)17-29(20,7)24(21)14-15-28(22,23)6/h10,18-19,21-26,30-31H,8-9,11-17H2,1-7H3
• InChIKey: KXXHLHJHROHCOH-UHFFFAOYSA-N
• XLogP: 7.00
• TPSA: 40.46 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 2
• Rotatable Bonds: 4
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	430.72
LogP ≤ 5	7.00
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 10,13-dimethyl-17-(5,6,6-trimethylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-2,3-diol?

The IUPAC name of 10,13-dimethyl-17-(5,6,6-trimethylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-2,3-diol (CID 162870899) is 10,13-dimethyl-17-(5,6,6-trimethylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-2,3-diol.

What is the SMILES notation for 10,13-dimethyl-17-(5,6,6-trimethylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-2,3-diol?

The canonical SMILES for 10,13-dimethyl-17-(5,6,6-trimethylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-2,3-diol is CC(CCC(C)C(C)(C)C)C1CCC2C3CC=C4CC(O)C(O)CC4(C)C3CCC12C.

What is the InChIKey of 10,13-dimethyl-17-(5,6,6-trimethylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-2,3-diol?

The InChIKey is KXXHLHJHROHCOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H50O2/c1-18(8-9-19(2)27(3,4)5)22-12-13-23-21-11-10-20-16-25(30)26(31)17-29(20,7)24(21)14-15-28(22,23)6/h10,18-19,21-26,30-31H,8-9,11-17H2,1-7H3.

What are the key properties of 10,13-dimethyl-17-(5,6,6-trimethylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-2,3-diol?

10,13-dimethyl-17-(5,6,6-trimethylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-2,3-diol has a molecular weight of 430.72 g/mol, XLogP of 7.00, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 10,13-dimethyl-17-(5,6,6-trimethylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-2,3-diol is sourced from PubChem (CID 162870899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).