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

C27H48O3 — CID 145328665

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

17-(6-hydroxy-5-methylhexyl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,16-diol;methane (PubChem CID 145328665) has the molecular formula C27H48O3 and a molecular weight of 420.68 g/mol. Its IUPAC name is 17-(6-hydroxy-5-methylhexyl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,16-diol;methane.

Molecular Properties

• Compound Name: 17-(6-hydroxy-5-methylhexyl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,16-diol;methane
• PubChem CID: 145328665
• Molecular Formula: C27H48O3
• Molecular Weight: 420.68 g/mol
• Exact Mass: 420.36
• IUPAC Name: 17-(6-hydroxy-5-methylhexyl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,16-diol;methane
• SMILES: C.CC(CO)CCCCC1C(O)CC2C3CC=C4CC(O)CCC4(C)C3CCC12C
• InChI: InChI=1S/C26H44O3.CH4/c1-17(16-27)6-4-5-7-22-24(29)15-23-20-9-8-18-14-19(28)10-12-25(18,2)21(20)11-13-26(22,23)3;/h8,17,19-24,27-29H,4-7,9-16H2,1-3H3;1H4
• InChIKey: YRMWSKBPGFIUOA-UHFFFAOYSA-N
• XLogP: 5.72
• TPSA: 60.69 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	420.68
LogP ≤ 5	5.72
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 17-(6-hydroxy-5-methylhexyl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,16-diol;methane (CID 145328665) is 17-(6-hydroxy-5-methylhexyl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,16-diol;methane.

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

The canonical SMILES for 17-(6-hydroxy-5-methylhexyl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,16-diol;methane is C.CC(CO)CCCCC1C(O)CC2C3CC=C4CC(O)CCC4(C)C3CCC12C.

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

The InChIKey is YRMWSKBPGFIUOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H44O3.CH4/c1-17(16-27)6-4-5-7-22-24(29)15-23-20-9-8-18-14-19(28)10-12-25(18,2)21(20)11-13-26(22,23)3;/h8,17,19-24,27-29H,4-7,9-16H2,1-3H3;1H4.

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

17-(6-hydroxy-5-methylhexyl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,16-diol;methane has a molecular weight of 420.68 g/mol, XLogP of 5.72, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 17-(6-hydroxy-5-methylhexyl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,16-diol;methane is sourced from PubChem (CID 145328665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).