2-[[(3S,6bS,8aS,11R,12S,12aS,14bR)-8a-methoxycarbonyl-4,4,6b,11,12,14b-hexamethyl-1,2,3,4a,5,6,6a,7,8,9,10,11,12,12a,14,14a-hexadecahydropicen-3-yl]oxycarbonyl]benzoic acid

C38H52O6 — CID 146366959

About 2-[[(3S,6bS,8aS,11R,12S,12aS,14bR)-8a-methoxycarbonyl-4,4,6b,11,12,14b-hexamethyl-1,2,3,4a,5,6,6a,7,8,9,10,11,12,12a,14,14a-hexadecahydropicen-3-yl]oxycarbonyl]benzoic acid

2-[[(3S,6bS,8aS,11R,12S,12aS,14bR)-8a-methoxycarbonyl-4,4,6b,11,12,14b-hexamethyl-1,2,3,4a,5,6,6a,7,8,9,10,11,12,12a,14,14a-hexadecahydropicen-3-yl]oxycarbonyl]benzoic acid (PubChem CID 146366959) has the molecular formula C38H52O6 and a molecular weight of 604.83 g/mol. Its IUPAC name is 2-[[(3S,6bS,8aS,11R,12S,12aS,14bR)-8a-methoxycarbonyl-4,4,6b,11,12,14b-hexamethyl-1,2,3,4a,5,6,6a,7,8,9,10,11,12,12a,14,14a-hexadecahydropicen-3-yl]oxycarbonyl]benzoic acid.

Molecular Properties

• Compound Name: 2-[[(3S,6bS,8aS,11R,12S,12aS,14bR)-8a-methoxycarbonyl-4,4,6b,11,12,14b-hexamethyl-1,2,3,4a,5,6,6a,7,8,9,10,11,12,12a,14,14a-hexadecahydropicen-3-yl]oxycarbonyl]benzoic acid
• PubChem CID: 146366959
• Molecular Formula: C38H52O6
• Molecular Weight: 604.83 g/mol
• Exact Mass: 604.38
• IUPAC Name: 2-[[(3S,6bS,8aS,11R,12S,12aS,14bR)-8a-methoxycarbonyl-4,4,6b,11,12,14b-hexamethyl-1,2,3,4a,5,6,6a,7,8,9,10,11,12,12a,14,14a-hexadecahydropicen-3-yl]oxycarbonyl]benzoic acid
• SMILES: COC(=O)[C@]12CC[C@@H](C)[C@H](C)[C@H]1C1=CCC3C(CCC4C(C)(C)[C@@H](OC(=O)c5ccccc5C(=O)O)CC[C@]34C)[C@]1(C)CC2
• InChI: InChI=1S/C38H52O6/c1-22-16-19-38(34(42)43-7)21-20-36(5)26-14-15-29-35(3,4)30(44-33(41)25-11-9-8-10-24(25)32(39)40)17-18-37(29,6)27(26)12-13-28(36)31(38)23(22)2/h8-11,13,22-23,26-27,29-31H,12,14-21H2,1-7H3,(H,39,40)/t22-,23+,26?,27?,29?,30+,31+,36+,37-,38+/m1/s1
• InChIKey: JGIDVQSRQIYKFA-MEKFCMSLSA-N
• XLogP: 8.35
• TPSA: 89.90 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	604.83
LogP ≤ 5	8.35
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[[(3S,6bS,8aS,11R,12S,12aS,14bR)-8a-methoxycarbonyl-4,4,6b,11,12,14b-hexamethyl-1,2,3,4a,5,6,6a,7,8,9,10,11,12,12a,14,14a-hexadecahydropicen-3-yl]oxycarbonyl]benzoic acid?

The IUPAC name of 2-[[(3S,6bS,8aS,11R,12S,12aS,14bR)-8a-methoxycarbonyl-4,4,6b,11,12,14b-hexamethyl-1,2,3,4a,5,6,6a,7,8,9,10,11,12,12a,14,14a-hexadecahydropicen-3-yl]oxycarbonyl]benzoic acid (CID 146366959) is 2-[[(3S,6bS,8aS,11R,12S,12aS,14bR)-8a-methoxycarbonyl-4,4,6b,11,12,14b-hexamethyl-1,2,3,4a,5,6,6a,7,8,9,10,11,12,12a,14,14a-hexadecahydropicen-3-yl]oxycarbonyl]benzoic acid.

What is the SMILES notation for 2-[[(3S,6bS,8aS,11R,12S,12aS,14bR)-8a-methoxycarbonyl-4,4,6b,11,12,14b-hexamethyl-1,2,3,4a,5,6,6a,7,8,9,10,11,12,12a,14,14a-hexadecahydropicen-3-yl]oxycarbonyl]benzoic acid?

The canonical SMILES for 2-[[(3S,6bS,8aS,11R,12S,12aS,14bR)-8a-methoxycarbonyl-4,4,6b,11,12,14b-hexamethyl-1,2,3,4a,5,6,6a,7,8,9,10,11,12,12a,14,14a-hexadecahydropicen-3-yl]oxycarbonyl]benzoic acid is COC(=O)[C@]12CC[C@@H](C)[C@H](C)[C@H]1C1=CCC3C(CCC4C(C)(C)[C@@H](OC(=O)c5ccccc5C(=O)O)CC[C@]34C)[C@]1(C)CC2.

What is the InChIKey of 2-[[(3S,6bS,8aS,11R,12S,12aS,14bR)-8a-methoxycarbonyl-4,4,6b,11,12,14b-hexamethyl-1,2,3,4a,5,6,6a,7,8,9,10,11,12,12a,14,14a-hexadecahydropicen-3-yl]oxycarbonyl]benzoic acid?

The InChIKey is JGIDVQSRQIYKFA-MEKFCMSLSA-N. The full InChI is InChI=1S/C38H52O6/c1-22-16-19-38(34(42)43-7)21-20-36(5)26-14-15-29-35(3,4)30(44-33(41)25-11-9-8-10-24(25)32(39)40)17-18-37(29,6)27(26)12-13-28(36)31(38)23(22)2/h8-11,13,22-23,26-27,29-31H,12,14-21H2,1-7H3,(H,39,40)/t22-,23+,26?,27?,29?,30+,31+,36+,37-,38+/m1/s1.

What are the key properties of 2-[[(3S,6bS,8aS,11R,12S,12aS,14bR)-8a-methoxycarbonyl-4,4,6b,11,12,14b-hexamethyl-1,2,3,4a,5,6,6a,7,8,9,10,11,12,12a,14,14a-hexadecahydropicen-3-yl]oxycarbonyl]benzoic acid?

2-[[(3S,6bS,8aS,11R,12S,12aS,14bR)-8a-methoxycarbonyl-4,4,6b,11,12,14b-hexamethyl-1,2,3,4a,5,6,6a,7,8,9,10,11,12,12a,14,14a-hexadecahydropicen-3-yl]oxycarbonyl]benzoic acid has a molecular weight of 604.83 g/mol, XLogP of 8.35, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[(3S,6bS,8aS,11R,12S,12aS,14bR)-8a-methoxycarbonyl-4,4,6b,11,12,14b-hexamethyl-1,2,3,4a,5,6,6a,7,8,9,10,11,12,12a,14,14a-hexadecahydropicen-3-yl]oxycarbonyl]benzoic acid is sourced from PubChem (CID 146366959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).