4-[10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]morpholine

C31H55NO — CID 145097662

About 4-[10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]morpholine

4-[10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]morpholine (PubChem CID 145097662) has the molecular formula C31H55NO and a molecular weight of 457.79 g/mol. Its IUPAC name is 4-[10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]morpholine.

Molecular Properties

• Compound Name: 4-[10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]morpholine
• PubChem CID: 145097662
• Molecular Formula: C31H55NO
• Molecular Weight: 457.79 g/mol
• Exact Mass: 457.43
• IUPAC Name: 4-[10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]morpholine
• SMILES: CC(C)CCC[C@@H](C)C1CCC2C3CCC4CC(N5CCOCC5)CCC4(C)C3CCC21C
• InChI: InChI=1S/C31H55NO/c1-22(2)7-6-8-23(3)27-11-12-28-26-10-9-24-21-25(32-17-19-33-20-18-32)13-15-30(24,4)29(26)14-16-31(27,28)5/h22-29H,6-21H2,1-5H3/t23-,24?,25?,26?,27?,28?,29?,30?,31?/m1/s1
• InChIKey: BMVINZSYFMOUBA-PDDZQFTFSA-N
• XLogP: 7.81
• TPSA: 12.47 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	457.79
LogP ≤ 5	7.81
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Frequently Asked Questions

What is the IUPAC name of 4-[10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]morpholine?

The IUPAC name of 4-[10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]morpholine (CID 145097662) is 4-[10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]morpholine.

What is the SMILES notation for 4-[10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]morpholine?

The canonical SMILES for 4-[10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]morpholine is CC(C)CCC[C@@H](C)C1CCC2C3CCC4CC(N5CCOCC5)CCC4(C)C3CCC21C.

What is the InChIKey of 4-[10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]morpholine?

The InChIKey is BMVINZSYFMOUBA-PDDZQFTFSA-N. The full InChI is InChI=1S/C31H55NO/c1-22(2)7-6-8-23(3)27-11-12-28-26-10-9-24-21-25(32-17-19-33-20-18-32)13-15-30(24,4)29(26)14-16-31(27,28)5/h22-29H,6-21H2,1-5H3/t23-,24?,25?,26?,27?,28?,29?,30?,31?/m1/s1.

What are the key properties of 4-[10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]morpholine?

4-[10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]morpholine has a molecular weight of 457.79 g/mol, XLogP of 7.81, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]morpholine is sourced from PubChem (CID 145097662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).