[4,6-diacetyloxy-5,10-dihydroxy-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] pentanoate

C39H62O9 — CID 163047790

About [4,6-diacetyloxy-5,10-dihydroxy-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] pentanoate

[4,6-diacetyloxy-5,10-dihydroxy-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] pentanoate (PubChem CID 163047790) has the molecular formula C39H62O9 and a molecular weight of 674.92 g/mol. Its IUPAC name is [4,6-diacetyloxy-5,10-dihydroxy-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] pentanoate.

Molecular Properties

• Compound Name: [4,6-diacetyloxy-5,10-dihydroxy-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] pentanoate
• PubChem CID: 163047790
• Molecular Formula: C39H62O9
• Molecular Weight: 674.92 g/mol
• Exact Mass: 674.44
• IUPAC Name: [4,6-diacetyloxy-5,10-dihydroxy-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] pentanoate
• SMILES: CCCCC(=O)OC1C(OC(C)=O)C2(CO)C(CC1(C)C)C1=CCC3C4(C)CCC(O)C(C)(C)C4CCC3(C)C1(C)C(OC(C)=O)C2O
• InChI: InChI=1S/C39H62O9/c1-11-12-13-29(44)48-32-33(47-23(3)42)39(21-40)25(20-34(32,4)5)24-14-15-27-36(8)18-17-28(43)35(6,7)26(36)16-19-37(27,9)38(24,10)31(30(39)45)46-22(2)41/h14,25-28,30-33,40,43,45H,11-13,15-21H2,1-10H3
• InChIKey: NUXXFHJONQEWQE-UHFFFAOYSA-N
• XLogP: 5.91
• TPSA: 139.59 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	674.92
LogP ≤ 5	5.91
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

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 [4,6-diacetyloxy-5,10-dihydroxy-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] pentanoate?

The IUPAC name of [4,6-diacetyloxy-5,10-dihydroxy-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] pentanoate (CID 163047790) is [4,6-diacetyloxy-5,10-dihydroxy-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] pentanoate.

What is the SMILES notation for [4,6-diacetyloxy-5,10-dihydroxy-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] pentanoate?

The canonical SMILES for [4,6-diacetyloxy-5,10-dihydroxy-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] pentanoate is CCCCC(=O)OC1C(OC(C)=O)C2(CO)C(CC1(C)C)C1=CCC3C4(C)CCC(O)C(C)(C)C4CCC3(C)C1(C)C(OC(C)=O)C2O.

What is the InChIKey of [4,6-diacetyloxy-5,10-dihydroxy-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] pentanoate?

The InChIKey is NUXXFHJONQEWQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H62O9/c1-11-12-13-29(44)48-32-33(47-23(3)42)39(21-40)25(20-34(32,4)5)24-14-15-27-36(8)18-17-28(43)35(6,7)26(36)16-19-37(27,9)38(24,10)31(30(39)45)46-22(2)41/h14,25-28,30-33,40,43,45H,11-13,15-21H2,1-10H3.

What are the key properties of [4,6-diacetyloxy-5,10-dihydroxy-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] pentanoate?

[4,6-diacetyloxy-5,10-dihydroxy-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] pentanoate has a molecular weight of 674.92 g/mol, XLogP of 5.91, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [4,6-diacetyloxy-5,10-dihydroxy-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] pentanoate is sourced from PubChem (CID 163047790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).