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

C31H54O2 — CID 143516950

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

(3S,10R,13R)-3-(2-ethoxyethoxy)-10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene (PubChem CID 143516950) has the molecular formula C31H54O2 and a molecular weight of 458.77 g/mol. Its IUPAC name is (3S,10R,13R)-3-(2-ethoxyethoxy)-10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene.

Molecular Properties

• Compound Name: (3S,10R,13R)-3-(2-ethoxyethoxy)-10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene
• PubChem CID: 143516950
• Molecular Formula: C31H54O2
• Molecular Weight: 458.77 g/mol
• Exact Mass: 458.41
• IUPAC Name: (3S,10R,13R)-3-(2-ethoxyethoxy)-10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene
• SMILES: CCOCCO[C@H]1CC[C@@]2(C)C(=CCC3C4CCC(C(C)CCCC(C)C)[C@@]4(C)CCC32)C1
• InChI: InChI=1S/C31H54O2/c1-7-32-19-20-33-25-15-17-30(5)24(21-25)11-12-26-28-14-13-27(23(4)10-8-9-22(2)3)31(28,6)18-16-29(26)30/h11,22-23,25-29H,7-10,12-21H2,1-6H3/t23?,25-,26?,27?,28?,29?,30-,31+/m0/s1
• InChIKey: VAWOYAOMSPEZLO-LNVYVXAGSA-N
• XLogP: 8.45
• TPSA: 18.46 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 10
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	458.77
LogP ≤ 5	8.45
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

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 (3S,10R,13R)-3-(2-ethoxyethoxy)-10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene?

The IUPAC name of (3S,10R,13R)-3-(2-ethoxyethoxy)-10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene (CID 143516950) is (3S,10R,13R)-3-(2-ethoxyethoxy)-10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene.

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

The canonical SMILES for (3S,10R,13R)-3-(2-ethoxyethoxy)-10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene is CCOCCO[C@H]1CC[C@@]2(C)C(=CCC3C4CCC(C(C)CCCC(C)C)[C@@]4(C)CCC32)C1.

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

The InChIKey is VAWOYAOMSPEZLO-LNVYVXAGSA-N. The full InChI is InChI=1S/C31H54O2/c1-7-32-19-20-33-25-15-17-30(5)24(21-25)11-12-26-28-14-13-27(23(4)10-8-9-22(2)3)31(28,6)18-16-29(26)30/h11,22-23,25-29H,7-10,12-21H2,1-6H3/t23?,25-,26?,27?,28?,29?,30-,31+/m0/s1.

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

(3S,10R,13R)-3-(2-ethoxyethoxy)-10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene has a molecular weight of 458.77 g/mol, XLogP of 8.45, 10 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,10R,13R)-3-(2-ethoxyethoxy)-10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene is sourced from PubChem (CID 143516950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).