3-[1-[[3-[[[(1R,5aR)-9-hydroxy-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carbonyl]amino]methyl]benzoyl]amino]-2-methylpropan-2-yl]benzoic acid

C49H68N2O5 — CID 89135191

About 3-[1-[[3-[[[(1R,5aR)-9-hydroxy-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carbonyl]amino]methyl]benzoyl]amino]-2-methylpropan-2-yl]benzoic acid

3-[1-[[3-[[[(1R,5aR)-9-hydroxy-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carbonyl]amino]methyl]benzoyl]amino]-2-methylpropan-2-yl]benzoic acid (PubChem CID 89135191) has the molecular formula C49H68N2O5 and a molecular weight of 765.09 g/mol. Its IUPAC name is 3-[1-[[3-[[[(1R,5aR)-9-hydroxy-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carbonyl]amino]methyl]benzoyl]amino]-2-methylpropan-2-yl]benzoic acid.

Molecular Properties

• Compound Name: 3-[1-[[3-[[[(1R,5aR)-9-hydroxy-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carbonyl]amino]methyl]benzoyl]amino]-2-methylpropan-2-yl]benzoic acid
• PubChem CID: 89135191
• Molecular Formula: C49H68N2O5
• Molecular Weight: 765.09 g/mol
• Exact Mass: 764.51
• IUPAC Name: 3-[1-[[3-[[[(1R,5aR)-9-hydroxy-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carbonyl]amino]methyl]benzoyl]amino]-2-methylpropan-2-yl]benzoic acid
• SMILES: C=C(C)C1CCC2(C(=O)NCc3cccc(C(=O)NCC(C)(C)c4cccc(C(=O)O)c4)c3)CC[C@]3(C)C(CCC4C5(C)CCC(O)C(C)(C)C5CCC43C)C12
• InChI: InChI=1S/C49H68N2O5/c1-30(2)35-18-23-49(25-24-47(8)36(40(35)49)16-17-38-46(7)21-20-39(52)45(5,6)37(46)19-22-48(38,47)9)43(56)50-28-31-12-10-13-32(26-31)41(53)51-29-44(3,4)34-15-11-14-33(27-34)42(54)55/h10-15,26-27,35-40,52H,1,16-25,28-29H2,2-9H3,(H,50,56)(H,51,53)(H,54,55)/t35?,36?,37?,38?,39?,40?,46?,47-,48?,49?/m1/s1
• InChIKey: IKCWNMNSUPTJQL-FGNLTKAESA-N
• XLogP: 9.73
• TPSA: 115.73 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	765.09
LogP ≤ 5	9.73
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 3-[1-[[3-[[[(1R,5aR)-9-hydroxy-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carbonyl]amino]methyl]benzoyl]amino]-2-methylpropan-2-yl]benzoic acid?

The IUPAC name of 3-[1-[[3-[[[(1R,5aR)-9-hydroxy-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carbonyl]amino]methyl]benzoyl]amino]-2-methylpropan-2-yl]benzoic acid (CID 89135191) is 3-[1-[[3-[[[(1R,5aR)-9-hydroxy-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carbonyl]amino]methyl]benzoyl]amino]-2-methylpropan-2-yl]benzoic acid.

What is the SMILES notation for 3-[1-[[3-[[[(1R,5aR)-9-hydroxy-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carbonyl]amino]methyl]benzoyl]amino]-2-methylpropan-2-yl]benzoic acid?

The canonical SMILES for 3-[1-[[3-[[[(1R,5aR)-9-hydroxy-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carbonyl]amino]methyl]benzoyl]amino]-2-methylpropan-2-yl]benzoic acid is C=C(C)C1CCC2(C(=O)NCc3cccc(C(=O)NCC(C)(C)c4cccc(C(=O)O)c4)c3)CC[C@]3(C)C(CCC4C5(C)CCC(O)C(C)(C)C5CCC43C)C12.

What is the InChIKey of 3-[1-[[3-[[[(1R,5aR)-9-hydroxy-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carbonyl]amino]methyl]benzoyl]amino]-2-methylpropan-2-yl]benzoic acid?

The InChIKey is IKCWNMNSUPTJQL-FGNLTKAESA-N. The full InChI is InChI=1S/C49H68N2O5/c1-30(2)35-18-23-49(25-24-47(8)36(40(35)49)16-17-38-46(7)21-20-39(52)45(5,6)37(46)19-22-48(38,47)9)43(56)50-28-31-12-10-13-32(26-31)41(53)51-29-44(3,4)34-15-11-14-33(27-34)42(54)55/h10-15,26-27,35-40,52H,1,16-25,28-29H2,2-9H3,(H,50,56)(H,51,53)(H,54,55)/t35?,36?,37?,38?,39?,40?,46?,47-,48?,49?/m1/s1.

What are the key properties of 3-[1-[[3-[[[(1R,5aR)-9-hydroxy-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carbonyl]amino]methyl]benzoyl]amino]-2-methylpropan-2-yl]benzoic acid?

3-[1-[[3-[[[(1R,5aR)-9-hydroxy-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carbonyl]amino]methyl]benzoyl]amino]-2-methylpropan-2-yl]benzoic acid has a molecular weight of 765.09 g/mol, XLogP of 9.73, 9 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[1-[[3-[[[(1R,5aR)-9-hydroxy-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carbonyl]amino]methyl]benzoyl]amino]-2-methylpropan-2-yl]benzoic acid is sourced from PubChem (CID 89135191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).