[(4aR,6aR,6aS,6bR,8aR,12aR,14bS)-4,5,6,10-tetrahydroxy-4a-(hydroxymethyl)-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicen-3-yl] 2-acetyloxy-2-methylbutanoate

C37H60O9 — CID 102469910

About [(4aR,6aR,6aS,6bR,8aR,12aR,14bS)-4,5,6,10-tetrahydroxy-4a-(hydroxymethyl)-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicen-3-yl] 2-acetyloxy-2-methylbutanoate

[(4aR,6aR,6aS,6bR,8aR,12aR,14bS)-4,5,6,10-tetrahydroxy-4a-(hydroxymethyl)-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicen-3-yl] 2-acetyloxy-2-methylbutanoate (PubChem CID 102469910) has the molecular formula C37H60O9 and a molecular weight of 648.88 g/mol. Its IUPAC name is [(4aR,6aR,6aS,6bR,8aR,12aR,14bS)-4,5,6,10-tetrahydroxy-4a-(hydroxymethyl)-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicen-3-yl] 2-acetyloxy-2-methylbutanoate.

Molecular Properties

• Compound Name: [(4aR,6aR,6aS,6bR,8aR,12aR,14bS)-4,5,6,10-tetrahydroxy-4a-(hydroxymethyl)-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicen-3-yl] 2-acetyloxy-2-methylbutanoate
• PubChem CID: 102469910
• Molecular Formula: C37H60O9
• Molecular Weight: 648.88 g/mol
• Exact Mass: 648.42
• IUPAC Name: [(4aR,6aR,6aS,6bR,8aR,12aR,14bS)-4,5,6,10-tetrahydroxy-4a-(hydroxymethyl)-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicen-3-yl] 2-acetyloxy-2-methylbutanoate
• SMILES: CCC(C)(OC(C)=O)C(=O)OC1C(O)[C@]2(CO)C(O)C(O)[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CCC(O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2CC1(C)C
• InChI: InChI=1S/C37H60O9/c1-11-35(9,46-20(2)39)30(44)45-29-28(43)37(19-38)22(18-31(29,3)4)21-12-13-24-33(7)16-15-25(40)32(5,6)23(33)14-17-34(24,8)36(21,10)26(41)27(37)42/h12,22-29,38,40-43H,11,13-19H2,1-10H3/t22-,23-,24+,25?,26?,27?,28?,29?,33-,34+,35?,36-,37-/m0/s1
• InChIKey: VQNYMOIQHHTPIK-DSAWMIDSSA-N
• XLogP: 4.31
• TPSA: 153.75 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	648.88
LogP ≤ 5	4.31
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(4aR,6aR,6aS,6bR,8aR,12aR,14bS)-4,5,6,10-tetrahydroxy-4a-(hydroxymethyl)-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicen-3-yl] 2-acetyloxy-2-methylbutanoate?

The IUPAC name of [(4aR,6aR,6aS,6bR,8aR,12aR,14bS)-4,5,6,10-tetrahydroxy-4a-(hydroxymethyl)-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicen-3-yl] 2-acetyloxy-2-methylbutanoate (CID 102469910) is [(4aR,6aR,6aS,6bR,8aR,12aR,14bS)-4,5,6,10-tetrahydroxy-4a-(hydroxymethyl)-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicen-3-yl] 2-acetyloxy-2-methylbutanoate.

What is the SMILES notation for [(4aR,6aR,6aS,6bR,8aR,12aR,14bS)-4,5,6,10-tetrahydroxy-4a-(hydroxymethyl)-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicen-3-yl] 2-acetyloxy-2-methylbutanoate?

The canonical SMILES for [(4aR,6aR,6aS,6bR,8aR,12aR,14bS)-4,5,6,10-tetrahydroxy-4a-(hydroxymethyl)-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicen-3-yl] 2-acetyloxy-2-methylbutanoate is CCC(C)(OC(C)=O)C(=O)OC1C(O)[C@]2(CO)C(O)C(O)[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CCC(O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2CC1(C)C.

What is the InChIKey of [(4aR,6aR,6aS,6bR,8aR,12aR,14bS)-4,5,6,10-tetrahydroxy-4a-(hydroxymethyl)-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicen-3-yl] 2-acetyloxy-2-methylbutanoate?

The InChIKey is VQNYMOIQHHTPIK-DSAWMIDSSA-N. The full InChI is InChI=1S/C37H60O9/c1-11-35(9,46-20(2)39)30(44)45-29-28(43)37(19-38)22(18-31(29,3)4)21-12-13-24-33(7)16-15-25(40)32(5,6)23(33)14-17-34(24,8)36(21,10)26(41)27(37)42/h12,22-29,38,40-43H,11,13-19H2,1-10H3/t22-,23-,24+,25?,26?,27?,28?,29?,33-,34+,35?,36-,37-/m0/s1.

What are the key properties of [(4aR,6aR,6aS,6bR,8aR,12aR,14bS)-4,5,6,10-tetrahydroxy-4a-(hydroxymethyl)-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicen-3-yl] 2-acetyloxy-2-methylbutanoate?

[(4aR,6aR,6aS,6bR,8aR,12aR,14bS)-4,5,6,10-tetrahydroxy-4a-(hydroxymethyl)-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicen-3-yl] 2-acetyloxy-2-methylbutanoate has a molecular weight of 648.88 g/mol, XLogP of 4.31, 5 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [(4aR,6aR,6aS,6bR,8aR,12aR,14bS)-4,5,6,10-tetrahydroxy-4a-(hydroxymethyl)-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicen-3-yl] 2-acetyloxy-2-methylbutanoate is sourced from PubChem (CID 102469910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).