[4-acetyloxy-5,6,10-trihydroxy-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] 3-methylbut-2-enoate

C37H58O8 — CID 162959617

About [4-acetyloxy-5,6,10-trihydroxy-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] 3-methylbut-2-enoate

[4-acetyloxy-5,6,10-trihydroxy-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] 3-methylbut-2-enoate (PubChem CID 162959617) has the molecular formula C37H58O8 and a molecular weight of 630.86 g/mol. Its IUPAC name is [4-acetyloxy-5,6,10-trihydroxy-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] 3-methylbut-2-enoate.

Molecular Properties

• Compound Name: [4-acetyloxy-5,6,10-trihydroxy-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] 3-methylbut-2-enoate
• PubChem CID: 162959617
• Molecular Formula: C37H58O8
• Molecular Weight: 630.86 g/mol
• Exact Mass: 630.41
• IUPAC Name: [4-acetyloxy-5,6,10-trihydroxy-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] 3-methylbut-2-enoate
• SMILES: CC(=O)OC1C(OC(=O)C=C(C)C)C(C)(C)CC2C3=CCC4C5(C)CCC(O)C(C)(C)C5CCC4(C)C3(C)C(O)C(O)C21CO
• InChI: InChI=1S/C37H58O8/c1-20(2)17-27(41)45-30-31(44-21(3)39)37(19-38)23(18-32(30,4)5)22-11-12-25-34(8)15-14-26(40)33(6,7)24(34)13-16-35(25,9)36(22,10)28(42)29(37)43/h11,17,23-26,28-31,38,40,42-43H,12-16,18-19H2,1-10H3
• InChIKey: MINJOBIRAGISHW-UHFFFAOYSA-N
• XLogP: 5.11
• TPSA: 133.52 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	630.86
LogP ≤ 5	5.11
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [4-acetyloxy-5,6,10-trihydroxy-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] 3-methylbut-2-enoate?

The IUPAC name of [4-acetyloxy-5,6,10-trihydroxy-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] 3-methylbut-2-enoate (CID 162959617) is [4-acetyloxy-5,6,10-trihydroxy-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] 3-methylbut-2-enoate.

What is the SMILES notation for [4-acetyloxy-5,6,10-trihydroxy-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] 3-methylbut-2-enoate?

The canonical SMILES for [4-acetyloxy-5,6,10-trihydroxy-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] 3-methylbut-2-enoate is CC(=O)OC1C(OC(=O)C=C(C)C)C(C)(C)CC2C3=CCC4C5(C)CCC(O)C(C)(C)C5CCC4(C)C3(C)C(O)C(O)C21CO.

What is the InChIKey of [4-acetyloxy-5,6,10-trihydroxy-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] 3-methylbut-2-enoate?

The InChIKey is MINJOBIRAGISHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H58O8/c1-20(2)17-27(41)45-30-31(44-21(3)39)37(19-38)23(18-32(30,4)5)22-11-12-25-34(8)15-14-26(40)33(6,7)24(34)13-16-35(25,9)36(22,10)28(42)29(37)43/h11,17,23-26,28-31,38,40,42-43H,12-16,18-19H2,1-10H3.

What are the key properties of [4-acetyloxy-5,6,10-trihydroxy-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] 3-methylbut-2-enoate?

[4-acetyloxy-5,6,10-trihydroxy-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] 3-methylbut-2-enoate has a molecular weight of 630.86 g/mol, XLogP of 5.11, 4 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [4-acetyloxy-5,6,10-trihydroxy-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] 3-methylbut-2-enoate is sourced from PubChem (CID 162959617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).