4-[(1S,3aS,5aR,5bR,7aS,9S,11aS,11bR,13aR,13bR)-5a,5b,8,8,11a-pentamethyl-1-propan-2-yl-3a-(2-pyridin-2-ylethylcarbamoyl)-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl]benzoic acid

C₄₄H₆₂N₂O₃ — CID 67776503

About 4-[(1S,3aS,5aR,5bR,7aS,9S,11aS,11bR,13aR,13bR)-5a,5b,8,8,11a-pentamethyl-1-propan-2-yl-3a-(2-pyridin-2-ylethylcarbamoyl)-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl]benzoic acid

4-[(1S,3aS,5aR,5bR,7aS,9S,11aS,11bR,13aR,13bR)-5a,5b,8,8,11a-pentamethyl-1-propan-2-yl-3a-(2-pyridin-2-ylethylcarbamoyl)-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl]benzoic acid (PubChem CID 67776503) has the molecular formula C₄₄H₆₂N₂O₃ and a molecular weight of 666.99 g/mol. Its IUPAC name is 4-[(1S,3aS,5aR,5bR,7aS,9S,11aS,11bR,13aR,13bR)-5a,5b,8,8,11a-pentamethyl-1-propan-2-yl-3a-(2-pyridin-2-ylethylcarbamoyl)-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl]benzoic acid.

Molecular Properties

• Compound Name: 4-[(1S,3aS,5aR,5bR,7aS,9S,11aS,11bR,13aR,13bR)-5a,5b,8,8,11a-pentamethyl-1-propan-2-yl-3a-(2-pyridin-2-ylethylcarbamoyl)-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl]benzoic acid
• PubChem CID: 67776503
• Molecular Formula: C₄₄H₆₂N₂O₃
• Molecular Weight: 666.99 g/mol
• Exact Mass: 666.48
• IUPAC Name: 4-[(1S,3aS,5aR,5bR,7aS,9S,11aS,11bR,13aR,13bR)-5a,5b,8,8,11a-pentamethyl-1-propan-2-yl-3a-(2-pyridin-2-ylethylcarbamoyl)-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl]benzoic acid
• SMILES: CC(C)[C@@H]1CC[C@]2(C(=O)NCCc3ccccn3)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](c6ccc(C(=O)O)cc6)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12
• InChI: InChI=1S/C44H62N2O3/c1-28(2)32-17-23-44(39(49)46-27-20-31-10-8-9-26-45-31)25-24-42(6)34(37(32)44)15-16-36-41(5)21-18-33(29-11-13-30(14-12-29)38(47)48)40(3,4)35(41)19-22-43(36,42)7/h8-14,26,28,32-37H,15-25,27H2,1-7H3,(H,46,49)(H,47,48)/t32-,33+,34+,35-,36+,37+,41-,42+,43+,44-/m0/s1
• InChIKey: REUSEPFORFXNQD-AXODBVIISA-N
• XLogP: 9.96
• TPSA: 79.29 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	666.99
LogP ≤ 5	9.96
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 4-[(1S,3aS,5aR,5bR,7aS,9S,11aS,11bR,13aR,13bR)-5a,5b,8,8,11a-pentamethyl-1-propan-2-yl-3a-(2-pyridin-2-ylethylcarbamoyl)-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl]benzoic acid?

The IUPAC name of 4-[(1S,3aS,5aR,5bR,7aS,9S,11aS,11bR,13aR,13bR)-5a,5b,8,8,11a-pentamethyl-1-propan-2-yl-3a-(2-pyridin-2-ylethylcarbamoyl)-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl]benzoic acid (CID 67776503) is 4-[(1S,3aS,5aR,5bR,7aS,9S,11aS,11bR,13aR,13bR)-5a,5b,8,8,11a-pentamethyl-1-propan-2-yl-3a-(2-pyridin-2-ylethylcarbamoyl)-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl]benzoic acid.

What is the SMILES notation for 4-[(1S,3aS,5aR,5bR,7aS,9S,11aS,11bR,13aR,13bR)-5a,5b,8,8,11a-pentamethyl-1-propan-2-yl-3a-(2-pyridin-2-ylethylcarbamoyl)-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl]benzoic acid?

The canonical SMILES for 4-[(1S,3aS,5aR,5bR,7aS,9S,11aS,11bR,13aR,13bR)-5a,5b,8,8,11a-pentamethyl-1-propan-2-yl-3a-(2-pyridin-2-ylethylcarbamoyl)-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl]benzoic acid is CC(C)[C@@H]1CC[C@]2(C(=O)NCCc3ccccn3)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](c6ccc(C(=O)O)cc6)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12.

What is the InChIKey of 4-[(1S,3aS,5aR,5bR,7aS,9S,11aS,11bR,13aR,13bR)-5a,5b,8,8,11a-pentamethyl-1-propan-2-yl-3a-(2-pyridin-2-ylethylcarbamoyl)-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl]benzoic acid?

The InChIKey is REUSEPFORFXNQD-AXODBVIISA-N. The full InChI is InChI=1S/C44H62N2O3/c1-28(2)32-17-23-44(39(49)46-27-20-31-10-8-9-26-45-31)25-24-42(6)34(37(32)44)15-16-36-41(5)21-18-33(29-11-13-30(14-12-29)38(47)48)40(3,4)35(41)19-22-43(36,42)7/h8-14,26,28,32-37H,15-25,27H2,1-7H3,(H,46,49)(H,47,48)/t32-,33+,34+,35-,36+,37+,41-,42+,43+,44-/m0/s1.

What are the key properties of 4-[(1S,3aS,5aR,5bR,7aS,9S,11aS,11bR,13aR,13bR)-5a,5b,8,8,11a-pentamethyl-1-propan-2-yl-3a-(2-pyridin-2-ylethylcarbamoyl)-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl]benzoic acid?

4-[(1S,3aS,5aR,5bR,7aS,9S,11aS,11bR,13aR,13bR)-5a,5b,8,8,11a-pentamethyl-1-propan-2-yl-3a-(2-pyridin-2-ylethylcarbamoyl)-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl]benzoic acid has a molecular weight of 666.99 g/mol, XLogP of 9.96, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(1S,3aS,5aR,5bR,7aS,9S,11aS,11bR,13aR,13bR)-5a,5b,8,8,11a-pentamethyl-1-propan-2-yl-3a-(2-pyridin-2-ylethylcarbamoyl)-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl]benzoic acid is sourced from PubChem (CID 67776503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 67776503 — identifiers, structure, computed properties (public domain)

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