3,4-dihydroxy-4-[(E)-9-hydroxy-14-[5-hydroxy-4-(5-hydroxyhexan-2-yl)-6-oxooxan-2-yl]-5,7-dimethoxy-10-methylpentadec-12-en-2-yl]-6-propan-2-yloxan-2-one

C37H66O11 — CID 70799747

About 3,4-dihydroxy-4-[(E)-9-hydroxy-14-[5-hydroxy-4-(5-hydroxyhexan-2-yl)-6-oxooxan-2-yl]-5,7-dimethoxy-10-methylpentadec-12-en-2-yl]-6-propan-2-yloxan-2-one

3,4-dihydroxy-4-[(E)-9-hydroxy-14-[5-hydroxy-4-(5-hydroxyhexan-2-yl)-6-oxooxan-2-yl]-5,7-dimethoxy-10-methylpentadec-12-en-2-yl]-6-propan-2-yloxan-2-one (PubChem CID 70799747) has the molecular formula C37H66O11 and a molecular weight of 686.92 g/mol. Its IUPAC name is 3,4-dihydroxy-4-[(E)-9-hydroxy-14-[5-hydroxy-4-(5-hydroxyhexan-2-yl)-6-oxooxan-2-yl]-5,7-dimethoxy-10-methylpentadec-12-en-2-yl]-6-propan-2-yloxan-2-one.

Molecular Properties

• Compound Name: 3,4-dihydroxy-4-[(E)-9-hydroxy-14-[5-hydroxy-4-(5-hydroxyhexan-2-yl)-6-oxooxan-2-yl]-5,7-dimethoxy-10-methylpentadec-12-en-2-yl]-6-propan-2-yloxan-2-one
• PubChem CID: 70799747
• Molecular Formula: C37H66O11
• Molecular Weight: 686.92 g/mol
• Exact Mass: 686.46
• IUPAC Name: 3,4-dihydroxy-4-[(E)-9-hydroxy-14-[5-hydroxy-4-(5-hydroxyhexan-2-yl)-6-oxooxan-2-yl]-5,7-dimethoxy-10-methylpentadec-12-en-2-yl]-6-propan-2-yloxan-2-one
• SMILES: COC(CCC(C)C1(O)CC(C(C)C)OC(=O)C1O)CC(CC(O)C(C)C/C=C/C(C)C1CC(C(C)CCC(C)O)C(O)C(=O)O1)OC
• InChI: InChI=1S/C37H66O11/c1-21(2)32-20-37(44,34(41)36(43)48-32)25(6)14-16-27(45-8)17-28(46-9)18-30(39)23(4)11-10-12-24(5)31-19-29(33(40)35(42)47-31)22(3)13-15-26(7)38/h10,12,21-34,38-41,44H,11,13-20H2,1-9H3/b12-10+
• InChIKey: JBBLQALJFQPVCA-ZRDIBKRKSA-N
• XLogP: 3.95
• TPSA: 172.21 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 11
• Rotatable Bonds: 20
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	686.92
LogP ≤ 5	3.95
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3,4-dihydroxy-4-[(E)-9-hydroxy-14-[5-hydroxy-4-(5-hydroxyhexan-2-yl)-6-oxooxan-2-yl]-5,7-dimethoxy-10-methylpentadec-12-en-2-yl]-6-propan-2-yloxan-2-one?

The IUPAC name of 3,4-dihydroxy-4-[(E)-9-hydroxy-14-[5-hydroxy-4-(5-hydroxyhexan-2-yl)-6-oxooxan-2-yl]-5,7-dimethoxy-10-methylpentadec-12-en-2-yl]-6-propan-2-yloxan-2-one (CID 70799747) is 3,4-dihydroxy-4-[(E)-9-hydroxy-14-[5-hydroxy-4-(5-hydroxyhexan-2-yl)-6-oxooxan-2-yl]-5,7-dimethoxy-10-methylpentadec-12-en-2-yl]-6-propan-2-yloxan-2-one.

What is the SMILES notation for 3,4-dihydroxy-4-[(E)-9-hydroxy-14-[5-hydroxy-4-(5-hydroxyhexan-2-yl)-6-oxooxan-2-yl]-5,7-dimethoxy-10-methylpentadec-12-en-2-yl]-6-propan-2-yloxan-2-one?

The canonical SMILES for 3,4-dihydroxy-4-[(E)-9-hydroxy-14-[5-hydroxy-4-(5-hydroxyhexan-2-yl)-6-oxooxan-2-yl]-5,7-dimethoxy-10-methylpentadec-12-en-2-yl]-6-propan-2-yloxan-2-one is COC(CCC(C)C1(O)CC(C(C)C)OC(=O)C1O)CC(CC(O)C(C)C/C=C/C(C)C1CC(C(C)CCC(C)O)C(O)C(=O)O1)OC.

What is the InChIKey of 3,4-dihydroxy-4-[(E)-9-hydroxy-14-[5-hydroxy-4-(5-hydroxyhexan-2-yl)-6-oxooxan-2-yl]-5,7-dimethoxy-10-methylpentadec-12-en-2-yl]-6-propan-2-yloxan-2-one?

The InChIKey is JBBLQALJFQPVCA-ZRDIBKRKSA-N. The full InChI is InChI=1S/C37H66O11/c1-21(2)32-20-37(44,34(41)36(43)48-32)25(6)14-16-27(45-8)17-28(46-9)18-30(39)23(4)11-10-12-24(5)31-19-29(33(40)35(42)47-31)22(3)13-15-26(7)38/h10,12,21-34,38-41,44H,11,13-20H2,1-9H3/b12-10+.

What are the key properties of 3,4-dihydroxy-4-[(E)-9-hydroxy-14-[5-hydroxy-4-(5-hydroxyhexan-2-yl)-6-oxooxan-2-yl]-5,7-dimethoxy-10-methylpentadec-12-en-2-yl]-6-propan-2-yloxan-2-one?

3,4-dihydroxy-4-[(E)-9-hydroxy-14-[5-hydroxy-4-(5-hydroxyhexan-2-yl)-6-oxooxan-2-yl]-5,7-dimethoxy-10-methylpentadec-12-en-2-yl]-6-propan-2-yloxan-2-one has a molecular weight of 686.92 g/mol, XLogP of 3.95, 20 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 3,4-dihydroxy-4-[(E)-9-hydroxy-14-[5-hydroxy-4-(5-hydroxyhexan-2-yl)-6-oxooxan-2-yl]-5,7-dimethoxy-10-methylpentadec-12-en-2-yl]-6-propan-2-yloxan-2-one is sourced from PubChem (CID 70799747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).