(3S,8R)-13-methyl-17-(5-methylhexyl)-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-3-ol

C25H44O — CID 170098560

About (3S,8R)-13-methyl-17-(5-methylhexyl)-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-3-ol

(3S,8R)-13-methyl-17-(5-methylhexyl)-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-3-ol (PubChem CID 170098560) has the molecular formula C25H44O and a molecular weight of 360.63 g/mol. Its IUPAC name is (3S,8R)-13-methyl-17-(5-methylhexyl)-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-3-ol.

Molecular Properties

• Compound Name: (3S,8R)-13-methyl-17-(5-methylhexyl)-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-3-ol
• PubChem CID: 170098560
• Molecular Formula: C25H44O
• Molecular Weight: 360.63 g/mol
• Exact Mass: 360.34
• IUPAC Name: (3S,8R)-13-methyl-17-(5-methylhexyl)-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-3-ol
• SMILES: CC(C)CCCCC1CCC2[C@@H]3CCC4C[C@@H](O)CCC4C3CCC12C
• InChI: InChI=1S/C25H44O/c1-17(2)6-4-5-7-19-9-13-24-23-11-8-18-16-20(26)10-12-21(18)22(23)14-15-25(19,24)3/h17-24,26H,4-16H2,1-3H3/t18?,19?,20-,21?,22?,23+,24?,25?/m0/s1
• InChIKey: OMBXXVDSFFKPAV-SOYISAFGSA-N
• XLogP: 6.83
• TPSA: 20.23 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 1
• Rotatable Bonds: 5
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	360.63
LogP ≤ 5	6.83
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3S,8R)-13-methyl-17-(5-methylhexyl)-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-3-ol?

The IUPAC name of (3S,8R)-13-methyl-17-(5-methylhexyl)-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-3-ol (CID 170098560) is (3S,8R)-13-methyl-17-(5-methylhexyl)-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-3-ol.

What is the SMILES notation for (3S,8R)-13-methyl-17-(5-methylhexyl)-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-3-ol?

The canonical SMILES for (3S,8R)-13-methyl-17-(5-methylhexyl)-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-3-ol is CC(C)CCCCC1CCC2[C@@H]3CCC4C[C@@H](O)CCC4C3CCC12C.

What is the InChIKey of (3S,8R)-13-methyl-17-(5-methylhexyl)-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-3-ol?

The InChIKey is OMBXXVDSFFKPAV-SOYISAFGSA-N. The full InChI is InChI=1S/C25H44O/c1-17(2)6-4-5-7-19-9-13-24-23-11-8-18-16-20(26)10-12-21(18)22(23)14-15-25(19,24)3/h17-24,26H,4-16H2,1-3H3/t18?,19?,20-,21?,22?,23+,24?,25?/m0/s1.

What are the key properties of (3S,8R)-13-methyl-17-(5-methylhexyl)-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-3-ol?

(3S,8R)-13-methyl-17-(5-methylhexyl)-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-3-ol has a molecular weight of 360.63 g/mol, XLogP of 6.83, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,8R)-13-methyl-17-(5-methylhexyl)-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-3-ol is sourced from PubChem (CID 170098560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).