3-[(3S,4S,5R,8R,9R,10R,13S,14R,15R)-13-(imidazole-1-carbonyl)-4,9,10-trimethyl-3,15-bis(prop-1-en-2-yl)-2,3,5,6,7,8,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-4-yl]propanoic acid

C33H48N2O3 — CID 155809037

About 3-[(3S,4S,5R,8R,9R,10R,13S,14R,15R)-13-(imidazole-1-carbonyl)-4,9,10-trimethyl-3,15-bis(prop-1-en-2-yl)-2,3,5,6,7,8,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-4-yl]propanoic acid

3-[(3S,4S,5R,8R,9R,10R,13S,14R,15R)-13-(imidazole-1-carbonyl)-4,9,10-trimethyl-3,15-bis(prop-1-en-2-yl)-2,3,5,6,7,8,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-4-yl]propanoic acid (PubChem CID 155809037) has the molecular formula C33H48N2O3 and a molecular weight of 520.76 g/mol. Its IUPAC name is 3-[(3S,4S,5R,8R,9R,10R,13S,14R,15R)-13-(imidazole-1-carbonyl)-4,9,10-trimethyl-3,15-bis(prop-1-en-2-yl)-2,3,5,6,7,8,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-4-yl]propanoic acid.

Molecular Properties

• Compound Name: 3-[(3S,4S,5R,8R,9R,10R,13S,14R,15R)-13-(imidazole-1-carbonyl)-4,9,10-trimethyl-3,15-bis(prop-1-en-2-yl)-2,3,5,6,7,8,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-4-yl]propanoic acid
• PubChem CID: 155809037
• Molecular Formula: C33H48N2O3
• Molecular Weight: 520.76 g/mol
• Exact Mass: 520.37
• IUPAC Name: 3-[(3S,4S,5R,8R,9R,10R,13S,14R,15R)-13-(imidazole-1-carbonyl)-4,9,10-trimethyl-3,15-bis(prop-1-en-2-yl)-2,3,5,6,7,8,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-4-yl]propanoic acid
• SMILES: C=C(C)[C@@H]1CC[C@]2(C(=O)n3ccnc3)CC[C@]3(C)[C@H](CC[C@@H]4[C@@](C)(CCC(=O)O)[C@H](C(=C)C)CC[C@]43C)[C@@H]12
• InChI: InChI=1S/C33H48N2O3/c1-21(2)23-10-15-33(29(38)35-19-18-34-20-35)17-16-31(6)25(28(23)33)8-9-26-30(5,13-12-27(36)37)24(22(3)4)11-14-32(26,31)7/h18-20,23-26,28H,1,3,8-17H2,2,4-7H3,(H,36,37)/t23-,24-,25+,26+,28+,30-,31+,32+,33-/m0/s1
• InChIKey: FDGKVUAPDCOCAQ-GEMYQNNFSA-N
• XLogP: 7.80
• TPSA: 72.19 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	520.76
LogP ≤ 5	7.80
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[(3S,4S,5R,8R,9R,10R,13S,14R,15R)-13-(imidazole-1-carbonyl)-4,9,10-trimethyl-3,15-bis(prop-1-en-2-yl)-2,3,5,6,7,8,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-4-yl]propanoic acid?

The IUPAC name of 3-[(3S,4S,5R,8R,9R,10R,13S,14R,15R)-13-(imidazole-1-carbonyl)-4,9,10-trimethyl-3,15-bis(prop-1-en-2-yl)-2,3,5,6,7,8,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-4-yl]propanoic acid (CID 155809037) is 3-[(3S,4S,5R,8R,9R,10R,13S,14R,15R)-13-(imidazole-1-carbonyl)-4,9,10-trimethyl-3,15-bis(prop-1-en-2-yl)-2,3,5,6,7,8,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-4-yl]propanoic acid.

What is the SMILES notation for 3-[(3S,4S,5R,8R,9R,10R,13S,14R,15R)-13-(imidazole-1-carbonyl)-4,9,10-trimethyl-3,15-bis(prop-1-en-2-yl)-2,3,5,6,7,8,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-4-yl]propanoic acid?

The canonical SMILES for 3-[(3S,4S,5R,8R,9R,10R,13S,14R,15R)-13-(imidazole-1-carbonyl)-4,9,10-trimethyl-3,15-bis(prop-1-en-2-yl)-2,3,5,6,7,8,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-4-yl]propanoic acid is C=C(C)[C@@H]1CC[C@]2(C(=O)n3ccnc3)CC[C@]3(C)[C@H](CC[C@@H]4[C@@](C)(CCC(=O)O)[C@H](C(=C)C)CC[C@]43C)[C@@H]12.

What is the InChIKey of 3-[(3S,4S,5R,8R,9R,10R,13S,14R,15R)-13-(imidazole-1-carbonyl)-4,9,10-trimethyl-3,15-bis(prop-1-en-2-yl)-2,3,5,6,7,8,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-4-yl]propanoic acid?

The InChIKey is FDGKVUAPDCOCAQ-GEMYQNNFSA-N. The full InChI is InChI=1S/C33H48N2O3/c1-21(2)23-10-15-33(29(38)35-19-18-34-20-35)17-16-31(6)25(28(23)33)8-9-26-30(5,13-12-27(36)37)24(22(3)4)11-14-32(26,31)7/h18-20,23-26,28H,1,3,8-17H2,2,4-7H3,(H,36,37)/t23-,24-,25+,26+,28+,30-,31+,32+,33-/m0/s1.

What are the key properties of 3-[(3S,4S,5R,8R,9R,10R,13S,14R,15R)-13-(imidazole-1-carbonyl)-4,9,10-trimethyl-3,15-bis(prop-1-en-2-yl)-2,3,5,6,7,8,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-4-yl]propanoic acid?

3-[(3S,4S,5R,8R,9R,10R,13S,14R,15R)-13-(imidazole-1-carbonyl)-4,9,10-trimethyl-3,15-bis(prop-1-en-2-yl)-2,3,5,6,7,8,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-4-yl]propanoic acid has a molecular weight of 520.76 g/mol, XLogP of 7.80, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(3S,4S,5R,8R,9R,10R,13S,14R,15R)-13-(imidazole-1-carbonyl)-4,9,10-trimethyl-3,15-bis(prop-1-en-2-yl)-2,3,5,6,7,8,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-4-yl]propanoic acid is sourced from PubChem (CID 155809037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).