(3S,4S,6aR,6bS,8aR,12aS,14aR,14bR)-4,6a,6b,8a,11,11,14b-heptamethyl-3-phenylmethoxy-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicene-4-carboxylic acid

C37H54O3 — CID 21136287

About (3S,4S,6aR,6bS,8aR,12aS,14aR,14bR)-4,6a,6b,8a,11,11,14b-heptamethyl-3-phenylmethoxy-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicene-4-carboxylic acid

(3S,4S,6aR,6bS,8aR,12aS,14aR,14bR)-4,6a,6b,8a,11,11,14b-heptamethyl-3-phenylmethoxy-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicene-4-carboxylic acid (PubChem CID 21136287) has the molecular formula C37H54O3 and a molecular weight of 546.84 g/mol. Its IUPAC name is (3S,4S,6aR,6bS,8aR,12aS,14aR,14bR)-4,6a,6b,8a,11,11,14b-heptamethyl-3-phenylmethoxy-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicene-4-carboxylic acid.

Molecular Properties

• Compound Name: (3S,4S,6aR,6bS,8aR,12aS,14aR,14bR)-4,6a,6b,8a,11,11,14b-heptamethyl-3-phenylmethoxy-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicene-4-carboxylic acid
• PubChem CID: 21136287
• Molecular Formula: C37H54O3
• Molecular Weight: 546.84 g/mol
• Exact Mass: 546.41
• IUPAC Name: (3S,4S,6aR,6bS,8aR,12aS,14aR,14bR)-4,6a,6b,8a,11,11,14b-heptamethyl-3-phenylmethoxy-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicene-4-carboxylic acid
• SMILES: CC1(C)CC[C@]2(C)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](OCc6ccccc6)[C@@](C)(C(=O)O)C5CC[C@]43C)[C@H]2C1
• InChI: InChI=1S/C37H54O3/c1-32(2)19-20-33(3)21-22-35(5)26(27(33)23-32)13-14-28-34(4)17-16-30(40-24-25-11-9-8-10-12-25)37(7,31(38)39)29(34)15-18-36(28,35)6/h8-13,27-30H,14-24H2,1-7H3,(H,38,39)/t27-,28-,29?,30+,33-,34-,35-,36-,37+/m1/s1
• InChIKey: WBDTVNVPBLFWBO-VYMJIYGPSA-N
• XLogP: 9.46
• TPSA: 46.53 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 4
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	546.84
LogP ≤ 5	9.46
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3S,4S,6aR,6bS,8aR,12aS,14aR,14bR)-4,6a,6b,8a,11,11,14b-heptamethyl-3-phenylmethoxy-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicene-4-carboxylic acid?

The IUPAC name of (3S,4S,6aR,6bS,8aR,12aS,14aR,14bR)-4,6a,6b,8a,11,11,14b-heptamethyl-3-phenylmethoxy-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicene-4-carboxylic acid (CID 21136287) is (3S,4S,6aR,6bS,8aR,12aS,14aR,14bR)-4,6a,6b,8a,11,11,14b-heptamethyl-3-phenylmethoxy-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicene-4-carboxylic acid.

What is the SMILES notation for (3S,4S,6aR,6bS,8aR,12aS,14aR,14bR)-4,6a,6b,8a,11,11,14b-heptamethyl-3-phenylmethoxy-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicene-4-carboxylic acid?

The canonical SMILES for (3S,4S,6aR,6bS,8aR,12aS,14aR,14bR)-4,6a,6b,8a,11,11,14b-heptamethyl-3-phenylmethoxy-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicene-4-carboxylic acid is CC1(C)CC[C@]2(C)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](OCc6ccccc6)[C@@](C)(C(=O)O)C5CC[C@]43C)[C@H]2C1.

What is the InChIKey of (3S,4S,6aR,6bS,8aR,12aS,14aR,14bR)-4,6a,6b,8a,11,11,14b-heptamethyl-3-phenylmethoxy-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicene-4-carboxylic acid?

The InChIKey is WBDTVNVPBLFWBO-VYMJIYGPSA-N. The full InChI is InChI=1S/C37H54O3/c1-32(2)19-20-33(3)21-22-35(5)26(27(33)23-32)13-14-28-34(4)17-16-30(40-24-25-11-9-8-10-12-25)37(7,31(38)39)29(34)15-18-36(28,35)6/h8-13,27-30H,14-24H2,1-7H3,(H,38,39)/t27-,28-,29?,30+,33-,34-,35-,36-,37+/m1/s1.

What are the key properties of (3S,4S,6aR,6bS,8aR,12aS,14aR,14bR)-4,6a,6b,8a,11,11,14b-heptamethyl-3-phenylmethoxy-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicene-4-carboxylic acid?

(3S,4S,6aR,6bS,8aR,12aS,14aR,14bR)-4,6a,6b,8a,11,11,14b-heptamethyl-3-phenylmethoxy-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicene-4-carboxylic acid has a molecular weight of 546.84 g/mol, XLogP of 9.46, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,4S,6aR,6bS,8aR,12aS,14aR,14bR)-4,6a,6b,8a,11,11,14b-heptamethyl-3-phenylmethoxy-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicene-4-carboxylic acid is sourced from PubChem (CID 21136287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).