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

C27H46O6 — CID 74052244

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

10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,6,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-2,3,5,6,9,11-hexol (PubChem CID 74052244) has the molecular formula C27H46O6 and a molecular weight of 466.66 g/mol. Its IUPAC name is 10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,6,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-2,3,5,6,9,11-hexol.

Molecular Properties

• Compound Name: 10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,6,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-2,3,5,6,9,11-hexol
• PubChem CID: 74052244
• Molecular Formula: C27H46O6
• Molecular Weight: 466.66 g/mol
• Exact Mass: 466.33
• IUPAC Name: 10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,6,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-2,3,5,6,9,11-hexol
• SMILES: CC(C)CCCC(C)C1CCC2C3=CC(O)C4(O)CC(O)C(O)CC4(C)C3(O)C(O)CC21C
• InChI: InChI=1S/C27H46O6/c1-15(2)7-6-8-16(3)17-9-10-18-19-11-22(30)26(32)13-21(29)20(28)12-25(26,5)27(19,33)23(31)14-24(17,18)4/h11,15-18,20-23,28-33H,6-10,12-14H2,1-5H3
• InChIKey: SJPWEPGYDAKSQO-UHFFFAOYSA-N
• XLogP: 2.53
• TPSA: 121.38 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	466.66
LogP ≤ 5	2.53
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	6

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-(6-methylheptan-2-yl)-2,3,4,6,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-2,3,5,6,9,11-hexol?

The IUPAC name of 10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,6,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-2,3,5,6,9,11-hexol (CID 74052244) is 10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,6,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-2,3,5,6,9,11-hexol.

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

The canonical SMILES for 10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,6,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-2,3,5,6,9,11-hexol is CC(C)CCCC(C)C1CCC2C3=CC(O)C4(O)CC(O)C(O)CC4(C)C3(O)C(O)CC21C.

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

The InChIKey is SJPWEPGYDAKSQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H46O6/c1-15(2)7-6-8-16(3)17-9-10-18-19-11-22(30)26(32)13-21(29)20(28)12-25(26,5)27(19,33)23(31)14-24(17,18)4/h11,15-18,20-23,28-33H,6-10,12-14H2,1-5H3.

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

10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,6,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-2,3,5,6,9,11-hexol has a molecular weight of 466.66 g/mol, XLogP of 2.53, 5 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,6,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-2,3,5,6,9,11-hexol is sourced from PubChem (CID 74052244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).