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

C30H43NO — CID 167510048

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

2-[(3R)-3-(10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)butyl]-1,3-benzoxazole (PubChem CID 167510048) has the molecular formula C30H43NO and a molecular weight of 433.68 g/mol. Its IUPAC name is 2-[(3R)-3-(10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)butyl]-1,3-benzoxazole.

Molecular Properties

• Compound Name: 2-[(3R)-3-(10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)butyl]-1,3-benzoxazole
• PubChem CID: 167510048
• Molecular Formula: C30H43NO
• Molecular Weight: 433.68 g/mol
• Exact Mass: 433.33
• IUPAC Name: 2-[(3R)-3-(10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)butyl]-1,3-benzoxazole
• SMILES: C[C@H](CCc1nc2ccccc2o1)C1CCC2C3CCC4CCCCC4(C)C3CCC21C
• InChI: InChI=1S/C30H43NO/c1-20(11-16-28-31-26-9-4-5-10-27(26)32-28)23-14-15-24-22-13-12-21-8-6-7-18-29(21,2)25(22)17-19-30(23,24)3/h4-5,9-10,20-25H,6-8,11-19H2,1-3H3/t20-,21?,22?,23?,24?,25?,29?,30?/m1/s1
• InChIKey: NLRDUMFDFUYJDM-MTCNUTPRSA-N
• XLogP: 8.45
• TPSA: 26.03 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 4
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	433.68
LogP ≤ 5	8.45
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Frequently Asked Questions

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

The IUPAC name of 2-[(3R)-3-(10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)butyl]-1,3-benzoxazole (CID 167510048) is 2-[(3R)-3-(10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)butyl]-1,3-benzoxazole.

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

The canonical SMILES for 2-[(3R)-3-(10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)butyl]-1,3-benzoxazole is C[C@H](CCc1nc2ccccc2o1)C1CCC2C3CCC4CCCCC4(C)C3CCC21C.

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

The InChIKey is NLRDUMFDFUYJDM-MTCNUTPRSA-N. The full InChI is InChI=1S/C30H43NO/c1-20(11-16-28-31-26-9-4-5-10-27(26)32-28)23-14-15-24-22-13-12-21-8-6-7-18-29(21,2)25(22)17-19-30(23,24)3/h4-5,9-10,20-25H,6-8,11-19H2,1-3H3/t20-,21?,22?,23?,24?,25?,29?,30?/m1/s1.

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

2-[(3R)-3-(10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)butyl]-1,3-benzoxazole has a molecular weight of 433.68 g/mol, XLogP of 8.45, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(3R)-3-(10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)butyl]-1,3-benzoxazole is sourced from PubChem (CID 167510048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).