(1S,2R,4aS,6aR,6aS,6bR,10S,12aR,14bS)-10-acetyloxy-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

C32H50O5 — CID 90702638

About (1S,2R,4aS,6aR,6aS,6bR,10S,12aR,14bS)-10-acetyloxy-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,10S,12aR,14bS)-10-acetyloxy-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 90702638) has the molecular formula C32H50O5 and a molecular weight of 514.75 g/mol. Its IUPAC name is (1S,2R,4aS,6aR,6aS,6bR,10S,12aR,14bS)-10-acetyloxy-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,10S,12aR,14bS)-10-acetyloxy-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: 90702638
• Molecular Formula: C32H50O5
• Molecular Weight: 514.75 g/mol
• Exact Mass: 514.37
• IUPAC Name: (1S,2R,4aS,6aR,6aS,6bR,10S,12aR,14bS)-10-acetyloxy-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)O[C@@]1(O)CC[C@@]2(C)C(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/C32H50O5/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(36,37-21(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: JAHJWSGDDMDJEO-OYAFCAQWSA-N
• XLogP: 6.98
• TPSA: 83.83 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 2
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	514.75
LogP ≤ 5	6.98
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (1S,2R,4aS,6aR,6aS,6bR,10S,12aR,14bS)-10-acetyloxy-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,10S,12aR,14bS)-10-acetyloxy-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 90702638) is (1S,2R,4aS,6aR,6aS,6bR,10S,12aR,14bS)-10-acetyloxy-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,10S,12aR,14bS)-10-acetyloxy-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,10S,12aR,14bS)-10-acetyloxy-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)O[C@@]1(O)CC[C@@]2(C)C(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,10S,12aR,14bS)-10-acetyloxy-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 JAHJWSGDDMDJEO-OYAFCAQWSA-N. The full InChI is InChI=1S/C32H50O5/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(36,37-21(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,10S,12aR,14bS)-10-acetyloxy-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,10S,12aR,14bS)-10-acetyloxy-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 514.75 g/mol, XLogP of 6.98, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,2R,4aS,6aR,6aS,6bR,10S,12aR,14bS)-10-acetyloxy-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 90702638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).