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

C35H52O8 — CID 102146742

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

(2S,4aR,6aR,6aS,6bR,8aR,9R,12aR,14bS)-10-acetyloxy-9-(acetyloxymethyl)-4a-methoxycarbonyl-2,6a,6b,9,12a-pentamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-2-carboxylic acid (PubChem CID 102146742) has the molecular formula C35H52O8 and a molecular weight of 600.79 g/mol. Its IUPAC name is (2S,4aR,6aR,6aS,6bR,8aR,9R,12aR,14bS)-10-acetyloxy-9-(acetyloxymethyl)-4a-methoxycarbonyl-2,6a,6b,9,12a-pentamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-2-carboxylic acid.

Molecular Properties

• Compound Name: (2S,4aR,6aR,6aS,6bR,8aR,9R,12aR,14bS)-10-acetyloxy-9-(acetyloxymethyl)-4a-methoxycarbonyl-2,6a,6b,9,12a-pentamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-2-carboxylic acid
• PubChem CID: 102146742
• Molecular Formula: C35H52O8
• Molecular Weight: 600.79 g/mol
• Exact Mass: 600.37
• IUPAC Name: (2S,4aR,6aR,6aS,6bR,8aR,9R,12aR,14bS)-10-acetyloxy-9-(acetyloxymethyl)-4a-methoxycarbonyl-2,6a,6b,9,12a-pentamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-2-carboxylic acid
• SMILES: COC(=O)[C@]12CC[C@](C)(C(=O)O)C[C@H]1C1=CC[C@@H]3[C@@]4(C)CCC(OC(C)=O)[C@@](C)(COC(C)=O)[C@@H]4CC[C@@]3(C)[C@]1(C)CC2
• InChI: InChI=1S/C35H52O8/c1-21(36)42-20-32(5)25-11-14-34(7)26(31(25,4)13-12-27(32)43-22(2)37)10-9-23-24-19-30(3,28(38)39)15-17-35(24,29(40)41-8)18-16-33(23,34)6/h9,24-27H,10-20H2,1-8H3,(H,38,39)/t24-,25+,26+,27?,30-,31-,32-,33+,34+,35-/m0/s1
• InChIKey: FKSHTFZYXULGLP-KZZANWKVSA-N
• XLogP: 6.50
• TPSA: 116.20 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	600.79
LogP ≤ 5	6.50
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of (2S,4aR,6aR,6aS,6bR,8aR,9R,12aR,14bS)-10-acetyloxy-9-(acetyloxymethyl)-4a-methoxycarbonyl-2,6a,6b,9,12a-pentamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-2-carboxylic acid (CID 102146742) is (2S,4aR,6aR,6aS,6bR,8aR,9R,12aR,14bS)-10-acetyloxy-9-(acetyloxymethyl)-4a-methoxycarbonyl-2,6a,6b,9,12a-pentamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-2-carboxylic acid.

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

The canonical SMILES for (2S,4aR,6aR,6aS,6bR,8aR,9R,12aR,14bS)-10-acetyloxy-9-(acetyloxymethyl)-4a-methoxycarbonyl-2,6a,6b,9,12a-pentamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-2-carboxylic acid is COC(=O)[C@]12CC[C@](C)(C(=O)O)C[C@H]1C1=CC[C@@H]3[C@@]4(C)CCC(OC(C)=O)[C@@](C)(COC(C)=O)[C@@H]4CC[C@@]3(C)[C@]1(C)CC2.

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

The InChIKey is FKSHTFZYXULGLP-KZZANWKVSA-N. The full InChI is InChI=1S/C35H52O8/c1-21(36)42-20-32(5)25-11-14-34(7)26(31(25,4)13-12-27(32)43-22(2)37)10-9-23-24-19-30(3,28(38)39)15-17-35(24,29(40)41-8)18-16-33(23,34)6/h9,24-27H,10-20H2,1-8H3,(H,38,39)/t24-,25+,26+,27?,30-,31-,32-,33+,34+,35-/m0/s1.

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

(2S,4aR,6aR,6aS,6bR,8aR,9R,12aR,14bS)-10-acetyloxy-9-(acetyloxymethyl)-4a-methoxycarbonyl-2,6a,6b,9,12a-pentamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-2-carboxylic acid has a molecular weight of 600.79 g/mol, XLogP of 6.50, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4aR,6aR,6aS,6bR,8aR,9R,12aR,14bS)-10-acetyloxy-9-(acetyloxymethyl)-4a-methoxycarbonyl-2,6a,6b,9,12a-pentamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-2-carboxylic acid is sourced from PubChem (CID 102146742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).