[(1R,2S,3R,4S,4aR,6aR,6aS,6bR,8R,8aR,12aR,14bS)-3,4,8-trihydroxy-1,2,6a,6b,9,9,12a-heptamethyl-10-oxo-1,2,3,4,5,6,6a,7,8,8a,11,12,13,14b-tetradecahydropicen-4a-yl]methyl acetate

C32H50O6 — CID 15508092

About [(1R,2S,3R,4S,4aR,6aR,6aS,6bR,8R,8aR,12aR,14bS)-3,4,8-trihydroxy-1,2,6a,6b,9,9,12a-heptamethyl-10-oxo-1,2,3,4,5,6,6a,7,8,8a,11,12,13,14b-tetradecahydropicen-4a-yl]methyl acetate

[(1R,2S,3R,4S,4aR,6aR,6aS,6bR,8R,8aR,12aR,14bS)-3,4,8-trihydroxy-1,2,6a,6b,9,9,12a-heptamethyl-10-oxo-1,2,3,4,5,6,6a,7,8,8a,11,12,13,14b-tetradecahydropicen-4a-yl]methyl acetate (PubChem CID 15508092) has the molecular formula C32H50O6 and a molecular weight of 530.75 g/mol. Its IUPAC name is [(1R,2S,3R,4S,4aR,6aR,6aS,6bR,8R,8aR,12aR,14bS)-3,4,8-trihydroxy-1,2,6a,6b,9,9,12a-heptamethyl-10-oxo-1,2,3,4,5,6,6a,7,8,8a,11,12,13,14b-tetradecahydropicen-4a-yl]methyl acetate.

Molecular Properties

• Compound Name: [(1R,2S,3R,4S,4aR,6aR,6aS,6bR,8R,8aR,12aR,14bS)-3,4,8-trihydroxy-1,2,6a,6b,9,9,12a-heptamethyl-10-oxo-1,2,3,4,5,6,6a,7,8,8a,11,12,13,14b-tetradecahydropicen-4a-yl]methyl acetate
• PubChem CID: 15508092
• Molecular Formula: C32H50O6
• Molecular Weight: 530.75 g/mol
• Exact Mass: 530.36
• IUPAC Name: [(1R,2S,3R,4S,4aR,6aR,6aS,6bR,8R,8aR,12aR,14bS)-3,4,8-trihydroxy-1,2,6a,6b,9,9,12a-heptamethyl-10-oxo-1,2,3,4,5,6,6a,7,8,8a,11,12,13,14b-tetradecahydropicen-4a-yl]methyl acetate
• SMILES: CC(=O)OC[C@@]12CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CCC(=O)C(C)(C)[C@@H]5[C@H](O)C[C@]43C)[C@@H]1[C@@H](C)[C@H](C)[C@@H](O)[C@H]2O
• InChI: InChI=1S/C32H50O6/c1-17-18(2)25(36)27(37)32(16-38-19(3)33)14-13-30(7)20(24(17)32)9-10-22-29(6)12-11-23(35)28(4,5)26(29)21(34)15-31(22,30)8/h9,17-18,21-22,24-27,34,36-37H,10-16H2,1-8H3/t17-,18-,21+,22+,24-,25+,26-,27+,29+,30+,31+,32-/m0/s1
• InChIKey: VOBAGMPXXJJXJW-RSIPRWAKSA-N
• XLogP: 4.69
• TPSA: 104.06 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 2
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	530.75
LogP ≤ 5	4.69
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(1R,2S,3R,4S,4aR,6aR,6aS,6bR,8R,8aR,12aR,14bS)-3,4,8-trihydroxy-1,2,6a,6b,9,9,12a-heptamethyl-10-oxo-1,2,3,4,5,6,6a,7,8,8a,11,12,13,14b-tetradecahydropicen-4a-yl]methyl acetate?

The IUPAC name of [(1R,2S,3R,4S,4aR,6aR,6aS,6bR,8R,8aR,12aR,14bS)-3,4,8-trihydroxy-1,2,6a,6b,9,9,12a-heptamethyl-10-oxo-1,2,3,4,5,6,6a,7,8,8a,11,12,13,14b-tetradecahydropicen-4a-yl]methyl acetate (CID 15508092) is [(1R,2S,3R,4S,4aR,6aR,6aS,6bR,8R,8aR,12aR,14bS)-3,4,8-trihydroxy-1,2,6a,6b,9,9,12a-heptamethyl-10-oxo-1,2,3,4,5,6,6a,7,8,8a,11,12,13,14b-tetradecahydropicen-4a-yl]methyl acetate.

What is the SMILES notation for [(1R,2S,3R,4S,4aR,6aR,6aS,6bR,8R,8aR,12aR,14bS)-3,4,8-trihydroxy-1,2,6a,6b,9,9,12a-heptamethyl-10-oxo-1,2,3,4,5,6,6a,7,8,8a,11,12,13,14b-tetradecahydropicen-4a-yl]methyl acetate?

The canonical SMILES for [(1R,2S,3R,4S,4aR,6aR,6aS,6bR,8R,8aR,12aR,14bS)-3,4,8-trihydroxy-1,2,6a,6b,9,9,12a-heptamethyl-10-oxo-1,2,3,4,5,6,6a,7,8,8a,11,12,13,14b-tetradecahydropicen-4a-yl]methyl acetate is CC(=O)OC[C@@]12CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CCC(=O)C(C)(C)[C@@H]5[C@H](O)C[C@]43C)[C@@H]1[C@@H](C)[C@H](C)[C@@H](O)[C@H]2O.

What is the InChIKey of [(1R,2S,3R,4S,4aR,6aR,6aS,6bR,8R,8aR,12aR,14bS)-3,4,8-trihydroxy-1,2,6a,6b,9,9,12a-heptamethyl-10-oxo-1,2,3,4,5,6,6a,7,8,8a,11,12,13,14b-tetradecahydropicen-4a-yl]methyl acetate?

The InChIKey is VOBAGMPXXJJXJW-RSIPRWAKSA-N. The full InChI is InChI=1S/C32H50O6/c1-17-18(2)25(36)27(37)32(16-38-19(3)33)14-13-30(7)20(24(17)32)9-10-22-29(6)12-11-23(35)28(4,5)26(29)21(34)15-31(22,30)8/h9,17-18,21-22,24-27,34,36-37H,10-16H2,1-8H3/t17-,18-,21+,22+,24-,25+,26-,27+,29+,30+,31+,32-/m0/s1.

What are the key properties of [(1R,2S,3R,4S,4aR,6aR,6aS,6bR,8R,8aR,12aR,14bS)-3,4,8-trihydroxy-1,2,6a,6b,9,9,12a-heptamethyl-10-oxo-1,2,3,4,5,6,6a,7,8,8a,11,12,13,14b-tetradecahydropicen-4a-yl]methyl acetate?

[(1R,2S,3R,4S,4aR,6aR,6aS,6bR,8R,8aR,12aR,14bS)-3,4,8-trihydroxy-1,2,6a,6b,9,9,12a-heptamethyl-10-oxo-1,2,3,4,5,6,6a,7,8,8a,11,12,13,14b-tetradecahydropicen-4a-yl]methyl acetate has a molecular weight of 530.75 g/mol, XLogP of 4.69, 2 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [(1R,2S,3R,4S,4aR,6aR,6aS,6bR,8R,8aR,12aR,14bS)-3,4,8-trihydroxy-1,2,6a,6b,9,9,12a-heptamethyl-10-oxo-1,2,3,4,5,6,6a,7,8,8a,11,12,13,14b-tetradecahydropicen-4a-yl]methyl acetate is sourced from PubChem (CID 15508092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).