2,3-difluoro-4-[2-[[3-[[(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]methyl]benzoyl]amino]ethyl]benzoic acid

C46H60F2N2O5 — CID 145495047

About 2,3-difluoro-4-[2-[[3-[[(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]methyl]benzoyl]amino]ethyl]benzoic acid

2,3-difluoro-4-[2-[[3-[[(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]methyl]benzoyl]amino]ethyl]benzoic acid (PubChem CID 145495047) has the molecular formula C46H60F2N2O5 and a molecular weight of 758.99 g/mol. Its IUPAC name is 2,3-difluoro-4-[2-[[3-[[(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]methyl]benzoyl]amino]ethyl]benzoic acid.

Molecular Properties

• Compound Name: 2,3-difluoro-4-[2-[[3-[[(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]methyl]benzoyl]amino]ethyl]benzoic acid
• PubChem CID: 145495047
• Molecular Formula: C46H60F2N2O5
• Molecular Weight: 758.99 g/mol
• Exact Mass: 758.45
• IUPAC Name: 2,3-difluoro-4-[2-[[3-[[(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]methyl]benzoyl]amino]ethyl]benzoic acid
• SMILES: C=C(C)C1CCC2(C(=O)NCc3cccc(C(=O)NCCc4ccc(C(=O)O)c(F)c4F)c3)CCC3C(CCC4C3(C)CCC3C(C)(C)C(O)CCC34C)C12
• InChI: InChI=1S/C46H60F2N2O5/c1-26(2)30-14-21-46(22-15-33-31(37(30)46)12-13-35-44(33,5)19-16-34-43(3,4)36(51)17-20-45(34,35)6)42(55)50-25-27-8-7-9-29(24-27)40(52)49-23-18-28-10-11-32(41(53)54)39(48)38(28)47/h7-11,24,30-31,33-37,51H,1,12-23,25H2,2-6H3,(H,49,52)(H,50,55)(H,53,54)
• InChIKey: QRRPRPQECOOQAM-UHFFFAOYSA-N
• XLogP: 8.88
• TPSA: 115.73 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	758.99
LogP ≤ 5	8.88
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 2,3-difluoro-4-[2-[[3-[[(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]methyl]benzoyl]amino]ethyl]benzoic acid?

The IUPAC name of 2,3-difluoro-4-[2-[[3-[[(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]methyl]benzoyl]amino]ethyl]benzoic acid (CID 145495047) is 2,3-difluoro-4-[2-[[3-[[(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]methyl]benzoyl]amino]ethyl]benzoic acid.

What is the SMILES notation for 2,3-difluoro-4-[2-[[3-[[(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]methyl]benzoyl]amino]ethyl]benzoic acid?

The canonical SMILES for 2,3-difluoro-4-[2-[[3-[[(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]methyl]benzoyl]amino]ethyl]benzoic acid is C=C(C)C1CCC2(C(=O)NCc3cccc(C(=O)NCCc4ccc(C(=O)O)c(F)c4F)c3)CCC3C(CCC4C3(C)CCC3C(C)(C)C(O)CCC34C)C12.

What is the InChIKey of 2,3-difluoro-4-[2-[[3-[[(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]methyl]benzoyl]amino]ethyl]benzoic acid?

The InChIKey is QRRPRPQECOOQAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H60F2N2O5/c1-26(2)30-14-21-46(22-15-33-31(37(30)46)12-13-35-44(33,5)19-16-34-43(3,4)36(51)17-20-45(34,35)6)42(55)50-25-27-8-7-9-29(24-27)40(52)49-23-18-28-10-11-32(41(53)54)39(48)38(28)47/h7-11,24,30-31,33-37,51H,1,12-23,25H2,2-6H3,(H,49,52)(H,50,55)(H,53,54).

What are the key properties of 2,3-difluoro-4-[2-[[3-[[(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]methyl]benzoyl]amino]ethyl]benzoic acid?

2,3-difluoro-4-[2-[[3-[[(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]methyl]benzoyl]amino]ethyl]benzoic acid has a molecular weight of 758.99 g/mol, XLogP of 8.88, 9 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2,3-difluoro-4-[2-[[3-[[(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]methyl]benzoyl]amino]ethyl]benzoic acid is sourced from PubChem (CID 145495047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).