(1S,2R,4aS,6aR,6aS,6bR,8aS,10S,12aR,14bS)-10-acetyl-10-hydroxy-1,2,6a,6b,9,9,12a-heptamethyl-1,2,3,4,5,6,6a,7,8,8a,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid

C32H50O4 — CID 97052297

About (1S,2R,4aS,6aR,6aS,6bR,8aS,10S,12aR,14bS)-10-acetyl-10-hydroxy-1,2,6a,6b,9,9,12a-heptamethyl-1,2,3,4,5,6,6a,7,8,8a,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid

(1S,2R,4aS,6aR,6aS,6bR,8aS,10S,12aR,14bS)-10-acetyl-10-hydroxy-1,2,6a,6b,9,9,12a-heptamethyl-1,2,3,4,5,6,6a,7,8,8a,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid (PubChem CID 97052297) has the molecular formula C32H50O4 and a molecular weight of 498.75 g/mol. Its IUPAC name is (1S,2R,4aS,6aR,6aS,6bR,8aS,10S,12aR,14bS)-10-acetyl-10-hydroxy-1,2,6a,6b,9,9,12a-heptamethyl-1,2,3,4,5,6,6a,7,8,8a,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid.

Molecular Properties

• Compound Name: (1S,2R,4aS,6aR,6aS,6bR,8aS,10S,12aR,14bS)-10-acetyl-10-hydroxy-1,2,6a,6b,9,9,12a-heptamethyl-1,2,3,4,5,6,6a,7,8,8a,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid
• PubChem CID: 97052297
• Molecular Formula: C32H50O4
• Molecular Weight: 498.75 g/mol
• Exact Mass: 498.37
• IUPAC Name: (1S,2R,4aS,6aR,6aS,6bR,8aS,10S,12aR,14bS)-10-acetyl-10-hydroxy-1,2,6a,6b,9,9,12a-heptamethyl-1,2,3,4,5,6,6a,7,8,8a,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid
• SMILES: CC(=O)[C@]1(O)CC[C@@]2(C)[C@H](CC[C@]3(C)[C@@H]2CC=C2[C@@H]4[C@@H](C)[C@H](C)CC[C@]4(C(=O)O)CC[C@]23C)C1(C)C
• InChI: InChI=1S/C32H50O4/c1-19-11-14-31(26(34)35)17-16-29(7)22(25(31)20(19)2)9-10-24-28(6)15-18-32(36,21(3)33)27(4,5)23(28)12-13-30(24,29)8/h9,19-20,23-25,36H,10-18H2,1-8H3,(H,34,35)/t19-,20+,23-,24-,25+,28+,29-,30-,31+,32-/m1/s1
• InChIKey: NSQQMZRUOOXBOU-BTISQGDLSA-N
• XLogP: 7.05
• TPSA: 74.60 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 2
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	498.75
LogP ≤ 5	7.05
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (1S,2R,4aS,6aR,6aS,6bR,8aS,10S,12aR,14bS)-10-acetyl-10-hydroxy-1,2,6a,6b,9,9,12a-heptamethyl-1,2,3,4,5,6,6a,7,8,8a,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid?

The IUPAC name of (1S,2R,4aS,6aR,6aS,6bR,8aS,10S,12aR,14bS)-10-acetyl-10-hydroxy-1,2,6a,6b,9,9,12a-heptamethyl-1,2,3,4,5,6,6a,7,8,8a,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid (CID 97052297) is (1S,2R,4aS,6aR,6aS,6bR,8aS,10S,12aR,14bS)-10-acetyl-10-hydroxy-1,2,6a,6b,9,9,12a-heptamethyl-1,2,3,4,5,6,6a,7,8,8a,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid.

What is the SMILES notation for (1S,2R,4aS,6aR,6aS,6bR,8aS,10S,12aR,14bS)-10-acetyl-10-hydroxy-1,2,6a,6b,9,9,12a-heptamethyl-1,2,3,4,5,6,6a,7,8,8a,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid?

The canonical SMILES for (1S,2R,4aS,6aR,6aS,6bR,8aS,10S,12aR,14bS)-10-acetyl-10-hydroxy-1,2,6a,6b,9,9,12a-heptamethyl-1,2,3,4,5,6,6a,7,8,8a,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid is CC(=O)[C@]1(O)CC[C@@]2(C)[C@H](CC[C@]3(C)[C@@H]2CC=C2[C@@H]4[C@@H](C)[C@H](C)CC[C@]4(C(=O)O)CC[C@]23C)C1(C)C.

What is the InChIKey of (1S,2R,4aS,6aR,6aS,6bR,8aS,10S,12aR,14bS)-10-acetyl-10-hydroxy-1,2,6a,6b,9,9,12a-heptamethyl-1,2,3,4,5,6,6a,7,8,8a,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid?

The InChIKey is NSQQMZRUOOXBOU-BTISQGDLSA-N. The full InChI is InChI=1S/C32H50O4/c1-19-11-14-31(26(34)35)17-16-29(7)22(25(31)20(19)2)9-10-24-28(6)15-18-32(36,21(3)33)27(4,5)23(28)12-13-30(24,29)8/h9,19-20,23-25,36H,10-18H2,1-8H3,(H,34,35)/t19-,20+,23-,24-,25+,28+,29-,30-,31+,32-/m1/s1.

What are the key properties of (1S,2R,4aS,6aR,6aS,6bR,8aS,10S,12aR,14bS)-10-acetyl-10-hydroxy-1,2,6a,6b,9,9,12a-heptamethyl-1,2,3,4,5,6,6a,7,8,8a,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid?

(1S,2R,4aS,6aR,6aS,6bR,8aS,10S,12aR,14bS)-10-acetyl-10-hydroxy-1,2,6a,6b,9,9,12a-heptamethyl-1,2,3,4,5,6,6a,7,8,8a,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid has a molecular weight of 498.75 g/mol, XLogP of 7.05, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,2R,4aS,6aR,6aS,6bR,8aS,10S,12aR,14bS)-10-acetyl-10-hydroxy-1,2,6a,6b,9,9,12a-heptamethyl-1,2,3,4,5,6,6a,7,8,8a,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid is sourced from PubChem (CID 97052297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).