4-[(1R,3aS,5aR,5bR,7aR,11aS,11bR,13aR)-3a-[2-[(1S,4S)-5-benzyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethylamino]-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-yl]benzoic acid

C50H69N3O2 — CID 130473259

About 4-[(1R,3aS,5aR,5bR,7aR,11aS,11bR,13aR)-3a-[2-[(1S,4S)-5-benzyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethylamino]-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-yl]benzoic acid

4-[(1R,3aS,5aR,5bR,7aR,11aS,11bR,13aR)-3a-[2-[(1S,4S)-5-benzyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethylamino]-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-yl]benzoic acid (PubChem CID 130473259) has the molecular formula C50H69N3O2 and a molecular weight of 744.12 g/mol. Its IUPAC name is 4-[(1R,3aS,5aR,5bR,7aR,11aS,11bR,13aR)-3a-[2-[(1S,4S)-5-benzyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethylamino]-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-yl]benzoic acid.

Molecular Properties

• Compound Name: 4-[(1R,3aS,5aR,5bR,7aR,11aS,11bR,13aR)-3a-[2-[(1S,4S)-5-benzyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethylamino]-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-yl]benzoic acid
• PubChem CID: 130473259
• Molecular Formula: C50H69N3O2
• Molecular Weight: 744.12 g/mol
• Exact Mass: 743.54
• IUPAC Name: 4-[(1R,3aS,5aR,5bR,7aR,11aS,11bR,13aR)-3a-[2-[(1S,4S)-5-benzyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethylamino]-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-yl]benzoic acid
• SMILES: C=C(C)C1CC[C@]2(NCCN3C[C@@H]4C[C@H]3CN4Cc3ccccc3)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC=C(c6ccc(C(=O)O)cc6)C(C)(C)[C@@H]5CC[C@]43C)C12
• InChI: InChI=1S/C50H69N3O2/c1-33(2)39-19-24-50(51-27-28-52-31-38-29-37(52)32-53(38)30-34-11-9-8-10-12-34)26-25-48(6)41(44(39)50)17-18-43-47(5)22-20-40(35-13-15-36(16-14-35)45(54)55)46(3,4)42(47)21-23-49(43,48)7/h8-16,20,37-39,41-44,51H,1,17-19,21-32H2,2-7H3,(H,54,55)/t37-,38-,39?,41+,42-,43+,44?,47-,48+,49+,50-/m0/s1
• InChIKey: UBLIJVJKISTOKR-HMSHBTDJSA-N
• XLogP: 10.34
• TPSA: 55.81 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	744.12
LogP ≤ 5	10.34
H-Bond Donors ≤ 5	2
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-[(1R,3aS,5aR,5bR,7aR,11aS,11bR,13aR)-3a-[2-[(1S,4S)-5-benzyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethylamino]-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-yl]benzoic acid?

The IUPAC name of 4-[(1R,3aS,5aR,5bR,7aR,11aS,11bR,13aR)-3a-[2-[(1S,4S)-5-benzyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethylamino]-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-yl]benzoic acid (CID 130473259) is 4-[(1R,3aS,5aR,5bR,7aR,11aS,11bR,13aR)-3a-[2-[(1S,4S)-5-benzyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethylamino]-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-yl]benzoic acid.

What is the SMILES notation for 4-[(1R,3aS,5aR,5bR,7aR,11aS,11bR,13aR)-3a-[2-[(1S,4S)-5-benzyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethylamino]-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-yl]benzoic acid?

The canonical SMILES for 4-[(1R,3aS,5aR,5bR,7aR,11aS,11bR,13aR)-3a-[2-[(1S,4S)-5-benzyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethylamino]-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-yl]benzoic acid is C=C(C)C1CC[C@]2(NCCN3C[C@@H]4C[C@H]3CN4Cc3ccccc3)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC=C(c6ccc(C(=O)O)cc6)C(C)(C)[C@@H]5CC[C@]43C)C12.

What is the InChIKey of 4-[(1R,3aS,5aR,5bR,7aR,11aS,11bR,13aR)-3a-[2-[(1S,4S)-5-benzyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethylamino]-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-yl]benzoic acid?

The InChIKey is UBLIJVJKISTOKR-HMSHBTDJSA-N. The full InChI is InChI=1S/C50H69N3O2/c1-33(2)39-19-24-50(51-27-28-52-31-38-29-37(52)32-53(38)30-34-11-9-8-10-12-34)26-25-48(6)41(44(39)50)17-18-43-47(5)22-20-40(35-13-15-36(16-14-35)45(54)55)46(3,4)42(47)21-23-49(43,48)7/h8-16,20,37-39,41-44,51H,1,17-19,21-32H2,2-7H3,(H,54,55)/t37-,38-,39?,41+,42-,43+,44?,47-,48+,49+,50-/m0/s1.

What are the key properties of 4-[(1R,3aS,5aR,5bR,7aR,11aS,11bR,13aR)-3a-[2-[(1S,4S)-5-benzyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethylamino]-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-yl]benzoic acid?

4-[(1R,3aS,5aR,5bR,7aR,11aS,11bR,13aR)-3a-[2-[(1S,4S)-5-benzyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethylamino]-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-yl]benzoic acid has a molecular weight of 744.12 g/mol, XLogP of 10.34, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(1R,3aS,5aR,5bR,7aR,11aS,11bR,13aR)-3a-[2-[(1S,4S)-5-benzyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethylamino]-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-yl]benzoic acid is sourced from PubChem (CID 130473259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).