4-[[[3-[2-[(9-hydroxy-5b,8,8,11a-tetramethyl-1-prop-1-en-2-yl-2,3,4,5,5a,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydro-1H-cyclopenta[a]chrysene-3a-carbonyl)amino]ethyl]benzoyl]amino]methyl]benzoic acid

C46H62N2O5 — CID 145495103

About 4-[[[3-[2-[(9-hydroxy-5b,8,8,11a-tetramethyl-1-prop-1-en-2-yl-2,3,4,5,5a,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydro-1H-cyclopenta[a]chrysene-3a-carbonyl)amino]ethyl]benzoyl]amino]methyl]benzoic acid

4-[[[3-[2-[(9-hydroxy-5b,8,8,11a-tetramethyl-1-prop-1-en-2-yl-2,3,4,5,5a,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydro-1H-cyclopenta[a]chrysene-3a-carbonyl)amino]ethyl]benzoyl]amino]methyl]benzoic acid (PubChem CID 145495103) has the molecular formula C46H62N2O5 and a molecular weight of 723.01 g/mol. Its IUPAC name is 4-[[[3-[2-[(9-hydroxy-5b,8,8,11a-tetramethyl-1-prop-1-en-2-yl-2,3,4,5,5a,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydro-1H-cyclopenta[a]chrysene-3a-carbonyl)amino]ethyl]benzoyl]amino]methyl]benzoic acid.

Molecular Properties

• Compound Name: 4-[[[3-[2-[(9-hydroxy-5b,8,8,11a-tetramethyl-1-prop-1-en-2-yl-2,3,4,5,5a,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydro-1H-cyclopenta[a]chrysene-3a-carbonyl)amino]ethyl]benzoyl]amino]methyl]benzoic acid
• PubChem CID: 145495103
• Molecular Formula: C46H62N2O5
• Molecular Weight: 723.01 g/mol
• Exact Mass: 722.47
• IUPAC Name: 4-[[[3-[2-[(9-hydroxy-5b,8,8,11a-tetramethyl-1-prop-1-en-2-yl-2,3,4,5,5a,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydro-1H-cyclopenta[a]chrysene-3a-carbonyl)amino]ethyl]benzoyl]amino]methyl]benzoic acid
• SMILES: C=C(C)C1CCC2(C(=O)NCCc3cccc(C(=O)NCc4ccc(C(=O)O)cc4)c3)CCC3C(CCC4C3(C)CCC3C(C)(C)C(O)CCC34C)C12
• InChI: InChI=1S/C46H62N2O5/c1-28(2)33-16-23-46(42(53)47-25-20-29-8-7-9-32(26-29)40(50)48-27-30-10-12-31(13-11-30)41(51)52)24-17-35-34(39(33)46)14-15-37-44(35,5)21-18-36-43(3,4)38(49)19-22-45(36,37)6/h7-13,26,33-39,49H,1,14-25,27H2,2-6H3,(H,47,53)(H,48,50)(H,51,52)
• InChIKey: QMNPOEQAJCRWNP-UHFFFAOYSA-N
• XLogP: 8.60
• TPSA: 115.73 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	723.01
LogP ≤ 5	8.60
H-Bond Donors ≤ 5	4
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 4-[[[3-[2-[(9-hydroxy-5b,8,8,11a-tetramethyl-1-prop-1-en-2-yl-2,3,4,5,5a,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydro-1H-cyclopenta[a]chrysene-3a-carbonyl)amino]ethyl]benzoyl]amino]methyl]benzoic acid?

The IUPAC name of 4-[[[3-[2-[(9-hydroxy-5b,8,8,11a-tetramethyl-1-prop-1-en-2-yl-2,3,4,5,5a,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydro-1H-cyclopenta[a]chrysene-3a-carbonyl)amino]ethyl]benzoyl]amino]methyl]benzoic acid (CID 145495103) is 4-[[[3-[2-[(9-hydroxy-5b,8,8,11a-tetramethyl-1-prop-1-en-2-yl-2,3,4,5,5a,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydro-1H-cyclopenta[a]chrysene-3a-carbonyl)amino]ethyl]benzoyl]amino]methyl]benzoic acid.

What is the SMILES notation for 4-[[[3-[2-[(9-hydroxy-5b,8,8,11a-tetramethyl-1-prop-1-en-2-yl-2,3,4,5,5a,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydro-1H-cyclopenta[a]chrysene-3a-carbonyl)amino]ethyl]benzoyl]amino]methyl]benzoic acid?

The canonical SMILES for 4-[[[3-[2-[(9-hydroxy-5b,8,8,11a-tetramethyl-1-prop-1-en-2-yl-2,3,4,5,5a,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydro-1H-cyclopenta[a]chrysene-3a-carbonyl)amino]ethyl]benzoyl]amino]methyl]benzoic acid is C=C(C)C1CCC2(C(=O)NCCc3cccc(C(=O)NCc4ccc(C(=O)O)cc4)c3)CCC3C(CCC4C3(C)CCC3C(C)(C)C(O)CCC34C)C12.

What is the InChIKey of 4-[[[3-[2-[(9-hydroxy-5b,8,8,11a-tetramethyl-1-prop-1-en-2-yl-2,3,4,5,5a,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydro-1H-cyclopenta[a]chrysene-3a-carbonyl)amino]ethyl]benzoyl]amino]methyl]benzoic acid?

The InChIKey is QMNPOEQAJCRWNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H62N2O5/c1-28(2)33-16-23-46(42(53)47-25-20-29-8-7-9-32(26-29)40(50)48-27-30-10-12-31(13-11-30)41(51)52)24-17-35-34(39(33)46)14-15-37-44(35,5)21-18-36-43(3,4)38(49)19-22-45(36,37)6/h7-13,26,33-39,49H,1,14-25,27H2,2-6H3,(H,47,53)(H,48,50)(H,51,52).

What are the key properties of 4-[[[3-[2-[(9-hydroxy-5b,8,8,11a-tetramethyl-1-prop-1-en-2-yl-2,3,4,5,5a,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydro-1H-cyclopenta[a]chrysene-3a-carbonyl)amino]ethyl]benzoyl]amino]methyl]benzoic acid?

4-[[[3-[2-[(9-hydroxy-5b,8,8,11a-tetramethyl-1-prop-1-en-2-yl-2,3,4,5,5a,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydro-1H-cyclopenta[a]chrysene-3a-carbonyl)amino]ethyl]benzoyl]amino]methyl]benzoic acid has a molecular weight of 723.01 g/mol, XLogP of 8.60, 9 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[[3-[2-[(9-hydroxy-5b,8,8,11a-tetramethyl-1-prop-1-en-2-yl-2,3,4,5,5a,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydro-1H-cyclopenta[a]chrysene-3a-carbonyl)amino]ethyl]benzoyl]amino]methyl]benzoic acid is sourced from PubChem (CID 145495103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).