3-[4-[(8S,13R)-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-ethyl-1-propylurea

C29H52N2O — CID 145177919

About 3-[4-[(8S,13R)-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-ethyl-1-propylurea

3-[4-[(8S,13R)-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-ethyl-1-propylurea (PubChem CID 145177919) has the molecular formula C29H52N2O and a molecular weight of 444.75 g/mol. Its IUPAC name is 3-[4-[(8S,13R)-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-ethyl-1-propylurea.

Molecular Properties

• Compound Name: 3-[4-[(8S,13R)-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-ethyl-1-propylurea
• PubChem CID: 145177919
• Molecular Formula: C29H52N2O
• Molecular Weight: 444.75 g/mol
• Exact Mass: 444.41
• IUPAC Name: 3-[4-[(8S,13R)-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-ethyl-1-propylurea
• SMILES: CCCN(CC)C(=O)NCCCCC1CCC2[C@@H]3CCC4CCCCC4(C)C3CC[C@]12C
• InChI: InChI=1S/C29H52N2O/c1-5-21-31(6-2)27(32)30-20-10-8-12-23-14-16-25-24-15-13-22-11-7-9-18-28(22,3)26(24)17-19-29(23,25)4/h22-26H,5-21H2,1-4H3,(H,30,32)/t22?,23?,24-,25?,26?,28?,29+/m0/s1
• InChIKey: BJIPSXXHIUOTOU-IQHAMGJRSA-N
• XLogP: 7.65
• TPSA: 32.34 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 1
• Rotatable Bonds: 8
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	444.75
LogP ≤ 5	7.65
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 3-[4-[(8S,13R)-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-ethyl-1-propylurea?

The IUPAC name of 3-[4-[(8S,13R)-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-ethyl-1-propylurea (CID 145177919) is 3-[4-[(8S,13R)-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-ethyl-1-propylurea.

What is the SMILES notation for 3-[4-[(8S,13R)-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-ethyl-1-propylurea?

The canonical SMILES for 3-[4-[(8S,13R)-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-ethyl-1-propylurea is CCCN(CC)C(=O)NCCCCC1CCC2[C@@H]3CCC4CCCCC4(C)C3CC[C@]12C.

What is the InChIKey of 3-[4-[(8S,13R)-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-ethyl-1-propylurea?

The InChIKey is BJIPSXXHIUOTOU-IQHAMGJRSA-N. The full InChI is InChI=1S/C29H52N2O/c1-5-21-31(6-2)27(32)30-20-10-8-12-23-14-16-25-24-15-13-22-11-7-9-18-28(22,3)26(24)17-19-29(23,25)4/h22-26H,5-21H2,1-4H3,(H,30,32)/t22?,23?,24-,25?,26?,28?,29+/m0/s1.

What are the key properties of 3-[4-[(8S,13R)-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-ethyl-1-propylurea?

3-[4-[(8S,13R)-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-ethyl-1-propylurea has a molecular weight of 444.75 g/mol, XLogP of 7.65, 8 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[(8S,13R)-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-ethyl-1-propylurea is sourced from PubChem (CID 145177919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).