2-[[(1R,3aR,5aS,5bS,7aR,9S,11aS,11bR,13aS,13bS)-9-(2-carboxybenzoyl)oxy-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]chrysen-3a-yl]methoxycarbonyl]benzoic acid

C46H58O8 — CID 99652887

About 2-[[(1R,3aR,5aS,5bS,7aR,9S,11aS,11bR,13aS,13bS)-9-(2-carboxybenzoyl)oxy-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]chrysen-3a-yl]methoxycarbonyl]benzoic acid

2-[[(1R,3aR,5aS,5bS,7aR,9S,11aS,11bR,13aS,13bS)-9-(2-carboxybenzoyl)oxy-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]chrysen-3a-yl]methoxycarbonyl]benzoic acid (PubChem CID 99652887) has the molecular formula C46H58O8 and a molecular weight of 738.96 g/mol. Its IUPAC name is 2-[[(1R,3aR,5aS,5bS,7aR,9S,11aS,11bR,13aS,13bS)-9-(2-carboxybenzoyl)oxy-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]chrysen-3a-yl]methoxycarbonyl]benzoic acid.

Molecular Properties

• Compound Name: 2-[[(1R,3aR,5aS,5bS,7aR,9S,11aS,11bR,13aS,13bS)-9-(2-carboxybenzoyl)oxy-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]chrysen-3a-yl]methoxycarbonyl]benzoic acid
• PubChem CID: 99652887
• Molecular Formula: C46H58O8
• Molecular Weight: 738.96 g/mol
• Exact Mass: 738.41
• IUPAC Name: 2-[[(1R,3aR,5aS,5bS,7aR,9S,11aS,11bR,13aS,13bS)-9-(2-carboxybenzoyl)oxy-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]chrysen-3a-yl]methoxycarbonyl]benzoic acid
• SMILES: C=C(C)[C@@H]1CC[C@@]2(COC(=O)c3ccccc3C(=O)O)CC[C@@]3(C)[C@@H](CC[C@@H]4[C@]5(C)CC[C@H](OC(=O)c6ccccc6C(=O)O)C(C)(C)[C@@H]5CC[C@@]43C)[C@H]12
• InChI: InChI=1S/C46H58O8/c1-27(2)28-18-23-46(26-53-40(51)31-14-10-8-12-29(31)38(47)48)25-24-44(6)33(37(28)46)16-17-35-43(5)21-20-36(42(3,4)34(43)19-22-45(35,44)7)54-41(52)32-15-11-9-13-30(32)39(49)50/h8-15,28,33-37H,1,16-26H2,2-7H3,(H,47,48)(H,49,50)/t28-,33-,34-,35+,36-,37-,43+,44-,45-,46-/m0/s1
• InChIKey: MONAOJUXJOXWQB-KLIGOPOISA-N
• XLogP: 10.12
• TPSA: 127.20 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	738.96
LogP ≤ 5	10.12
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[(1R,3aR,5aS,5bS,7aR,9S,11aS,11bR,13aS,13bS)-9-(2-carboxybenzoyl)oxy-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]chrysen-3a-yl]methoxycarbonyl]benzoic acid?

The IUPAC name of 2-[[(1R,3aR,5aS,5bS,7aR,9S,11aS,11bR,13aS,13bS)-9-(2-carboxybenzoyl)oxy-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]chrysen-3a-yl]methoxycarbonyl]benzoic acid (CID 99652887) is 2-[[(1R,3aR,5aS,5bS,7aR,9S,11aS,11bR,13aS,13bS)-9-(2-carboxybenzoyl)oxy-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]chrysen-3a-yl]methoxycarbonyl]benzoic acid.

What is the SMILES notation for 2-[[(1R,3aR,5aS,5bS,7aR,9S,11aS,11bR,13aS,13bS)-9-(2-carboxybenzoyl)oxy-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]chrysen-3a-yl]methoxycarbonyl]benzoic acid?

The canonical SMILES for 2-[[(1R,3aR,5aS,5bS,7aR,9S,11aS,11bR,13aS,13bS)-9-(2-carboxybenzoyl)oxy-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]chrysen-3a-yl]methoxycarbonyl]benzoic acid is C=C(C)[C@@H]1CC[C@@]2(COC(=O)c3ccccc3C(=O)O)CC[C@@]3(C)[C@@H](CC[C@@H]4[C@]5(C)CC[C@H](OC(=O)c6ccccc6C(=O)O)C(C)(C)[C@@H]5CC[C@@]43C)[C@H]12.

What is the InChIKey of 2-[[(1R,3aR,5aS,5bS,7aR,9S,11aS,11bR,13aS,13bS)-9-(2-carboxybenzoyl)oxy-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]chrysen-3a-yl]methoxycarbonyl]benzoic acid?

The InChIKey is MONAOJUXJOXWQB-KLIGOPOISA-N. The full InChI is InChI=1S/C46H58O8/c1-27(2)28-18-23-46(26-53-40(51)31-14-10-8-12-29(31)38(47)48)25-24-44(6)33(37(28)46)16-17-35-43(5)21-20-36(42(3,4)34(43)19-22-45(35,44)7)54-41(52)32-15-11-9-13-30(32)39(49)50/h8-15,28,33-37H,1,16-26H2,2-7H3,(H,47,48)(H,49,50)/t28-,33-,34-,35+,36-,37-,43+,44-,45-,46-/m0/s1.

What are the key properties of 2-[[(1R,3aR,5aS,5bS,7aR,9S,11aS,11bR,13aS,13bS)-9-(2-carboxybenzoyl)oxy-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]chrysen-3a-yl]methoxycarbonyl]benzoic acid?

2-[[(1R,3aR,5aS,5bS,7aR,9S,11aS,11bR,13aS,13bS)-9-(2-carboxybenzoyl)oxy-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]chrysen-3a-yl]methoxycarbonyl]benzoic acid has a molecular weight of 738.96 g/mol, XLogP of 10.12, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[(1R,3aR,5aS,5bS,7aR,9S,11aS,11bR,13aS,13bS)-9-(2-carboxybenzoyl)oxy-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]chrysen-3a-yl]methoxycarbonyl]benzoic acid is sourced from PubChem (CID 99652887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).