[4a-(acetyloxymethyl)-4,5,6,10-tetrahydroxy-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

C39H62O10 — CID 163059299

About [4a-(acetyloxymethyl)-4,5,6,10-tetrahydroxy-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

[4a-(acetyloxymethyl)-4,5,6,10-tetrahydroxy-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 163059299) has the molecular formula C39H62O10 and a molecular weight of 690.91 g/mol. Its IUPAC name is [4a-(acetyloxymethyl)-4,5,6,10-tetrahydroxy-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: [4a-(acetyloxymethyl)-4,5,6,10-tetrahydroxy-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: 163059299
• Molecular Formula: C39H62O10
• Molecular Weight: 690.91 g/mol
• Exact Mass: 690.43
• IUPAC Name: [4a-(acetyloxymethyl)-4,5,6,10-tetrahydroxy-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)C2(COC(C)=O)C(CC1(C)C)C1=CCC3C4(C)CCC(O)C(C)(C)C4CCC3(C)C1(C)C(O)C2O
• InChI: InChI=1S/C39H62O10/c1-12-37(10,49-22(3)41)32(46)48-31-30(45)39(20-47-21(2)40)24(19-33(31,4)5)23-13-14-26-35(8)17-16-27(42)34(6,7)25(35)15-18-36(26,9)38(23,11)28(43)29(39)44/h13,24-31,42-45H,12,14-20H2,1-11H3
• InChIKey: JKARZEGRKJTRPH-UHFFFAOYSA-N
• XLogP: 4.88
• TPSA: 159.82 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	690.91
LogP ≤ 5	4.88
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

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 [4a-(acetyloxymethyl)-4,5,6,10-tetrahydroxy-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 [4a-(acetyloxymethyl)-4,5,6,10-tetrahydroxy-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 163059299) is [4a-(acetyloxymethyl)-4,5,6,10-tetrahydroxy-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 [4a-(acetyloxymethyl)-4,5,6,10-tetrahydroxy-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 [4a-(acetyloxymethyl)-4,5,6,10-tetrahydroxy-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)C2(COC(C)=O)C(CC1(C)C)C1=CCC3C4(C)CCC(O)C(C)(C)C4CCC3(C)C1(C)C(O)C2O.

What is the InChIKey of [4a-(acetyloxymethyl)-4,5,6,10-tetrahydroxy-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 JKARZEGRKJTRPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H62O10/c1-12-37(10,49-22(3)41)32(46)48-31-30(45)39(20-47-21(2)40)24(19-33(31,4)5)23-13-14-26-35(8)17-16-27(42)34(6,7)25(35)15-18-36(26,9)38(23,11)28(43)29(39)44/h13,24-31,42-45H,12,14-20H2,1-11H3.

What are the key properties of [4a-(acetyloxymethyl)-4,5,6,10-tetrahydroxy-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?

[4a-(acetyloxymethyl)-4,5,6,10-tetrahydroxy-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 690.91 g/mol, XLogP of 4.88, 6 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [4a-(acetyloxymethyl)-4,5,6,10-tetrahydroxy-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 163059299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).