6,7-dihydroxy-8-(hydroxymethyl)-4,18-dimethyl-16-propan-2-yl-14-tridecyl-9,13,15,19-tetraoxahexacyclo[12.4.1.01,11.02,6.08,10.012,16]nonadec-3-en-5-one

C34H54O8 — CID 162962989

IUPAC6,7-dihydroxy-8-(hydroxymethyl)-4,18-dimethyl-16-propan-2-yl-14-tridecyl-9,13,15,19-tetraoxahexacyclo[12.4.1.01,11.02,6.08,10.012,16]nonadec-3-en-5-one
SMILESCCCCCCCCCCCCCC12OC3C4C5OC5(CO)C(O)C5(O)C(=O)C(C)=CC5C4(O1)C(C)CC3(C(C)C)O2
InChIInChI=1S/C34H54O8/c1-6-7-8-9-10-11-12-13-14-15-16-17-32-40-27-25-28-31(20-35,39-28)29(37)33(38)24(18-22(4)26(33)36)34(25,42-32)23(5)19-30(27,41-32)21(2)3/h18,21,23-25,27-29,35,37-38H,6-17,19-20H2,1-5H3
InChIKeyFNZLQBACOQSLTF-UHFFFAOYSA-N
MW590.80 g/mol
LogP4.96
Rot. Bonds14

About 6,7-dihydroxy-8-(hydroxymethyl)-4,18-dimethyl-16-propan-2-yl-14-tridecyl-9,13,15,19-tetraoxahexacyclo[12.4.1.01,11.02,6.08,10.012,16]nonadec-3-en-5-one

6,7-dihydroxy-8-(hydroxymethyl)-4,18-dimethyl-16-propan-2-yl-14-tridecyl-9,13,15,19-tetraoxahexacyclo[12.4.1.01,11.02,6.08,10.012,16]nonadec-3-en-5-one (PubChem CID 162962989) has the molecular formula C34H54O8 and a molecular weight of 590.80 g/mol. Its IUPAC name is 6,7-dihydroxy-8-(hydroxymethyl)-4,18-dimethyl-16-propan-2-yl-14-tridecyl-9,13,15,19-tetraoxahexacyclo[12.4.1.01,11.02,6.08,10.012,16]nonadec-3-en-5-one.

Molecular Properties

Compound Name6,7-dihydroxy-8-(hydroxymethyl)-4,18-dimethyl-16-propan-2-yl-14-tridecyl-9,13,15,19-tetraoxahexacyclo[12.4.1.01,11.02,6.08,10.012,16]nonadec-3-en-5-one
PubChem CID162962989
Molecular FormulaC34H54O8
Molecular Weight590.80 g/mol
Exact Mass590.38
IUPAC Name6,7-dihydroxy-8-(hydroxymethyl)-4,18-dimethyl-16-propan-2-yl-14-tridecyl-9,13,15,19-tetraoxahexacyclo[12.4.1.01,11.02,6.08,10.012,16]nonadec-3-en-5-one
SMILESCCCCCCCCCCCCCC12OC3C4C5OC5(CO)C(O)C5(O)C(=O)C(C)=CC5C4(O1)C(C)CC3(C(C)C)O2
InChIInChI=1S/C34H54O8/c1-6-7-8-9-10-11-12-13-14-15-16-17-32-40-27-25-28-31(20-35,39-28)29(37)33(38)24(18-22(4)26(33)36)34(25,42-32)23(5)19-30(27,41-32)21(2)3/h18,21,23-25,27-29,35,37-38H,6-17,19-20H2,1-5H3
InChIKeyFNZLQBACOQSLTF-UHFFFAOYSA-N
XLogP4.96
TPSA117.98 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500590.80
LogP ≤ 54.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze 6,7-dihydroxy-8-(hydroxymethyl)-4,18-dimethyl-16-propan-2-yl-14-tridecyl-9,13,15,19-tetraoxahexacyclo[12.4.1.01,11.02,6.08,10.012,16]nonadec-3-en-5-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6,7-dihydroxy-8-(hydroxymethyl)-4,18-dimethyl-16-propan-2-yl-14-tridecyl-9,13,15,19-tetraoxahexacyclo[12.4.1.01,11.02,6.08,10.012,16]nonadec-3-en-5-one?
The IUPAC name of 6,7-dihydroxy-8-(hydroxymethyl)-4,18-dimethyl-16-propan-2-yl-14-tridecyl-9,13,15,19-tetraoxahexacyclo[12.4.1.01,11.02,6.08,10.012,16]nonadec-3-en-5-one (CID 162962989) is 6,7-dihydroxy-8-(hydroxymethyl)-4,18-dimethyl-16-propan-2-yl-14-tridecyl-9,13,15,19-tetraoxahexacyclo[12.4.1.01,11.02,6.08,10.012,16]nonadec-3-en-5-one.
What is the SMILES notation for 6,7-dihydroxy-8-(hydroxymethyl)-4,18-dimethyl-16-propan-2-yl-14-tridecyl-9,13,15,19-tetraoxahexacyclo[12.4.1.01,11.02,6.08,10.012,16]nonadec-3-en-5-one?
The canonical SMILES for 6,7-dihydroxy-8-(hydroxymethyl)-4,18-dimethyl-16-propan-2-yl-14-tridecyl-9,13,15,19-tetraoxahexacyclo[12.4.1.01,11.02,6.08,10.012,16]nonadec-3-en-5-one is CCCCCCCCCCCCCC12OC3C4C5OC5(CO)C(O)C5(O)C(=O)C(C)=CC5C4(O1)C(C)CC3(C(C)C)O2.
What is the InChIKey of 6,7-dihydroxy-8-(hydroxymethyl)-4,18-dimethyl-16-propan-2-yl-14-tridecyl-9,13,15,19-tetraoxahexacyclo[12.4.1.01,11.02,6.08,10.012,16]nonadec-3-en-5-one?
The InChIKey is FNZLQBACOQSLTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H54O8/c1-6-7-8-9-10-11-12-13-14-15-16-17-32-40-27-25-28-31(20-35,39-28)29(37)33(38)24(18-22(4)26(33)36)34(25,42-32)23(5)19-30(27,41-32)21(2)3/h18,21,23-25,27-29,35,37-38H,6-17,19-20H2,1-5H3.
What are the key properties of 6,7-dihydroxy-8-(hydroxymethyl)-4,18-dimethyl-16-propan-2-yl-14-tridecyl-9,13,15,19-tetraoxahexacyclo[12.4.1.01,11.02,6.08,10.012,16]nonadec-3-en-5-one?
6,7-dihydroxy-8-(hydroxymethyl)-4,18-dimethyl-16-propan-2-yl-14-tridecyl-9,13,15,19-tetraoxahexacyclo[12.4.1.01,11.02,6.08,10.012,16]nonadec-3-en-5-one has a molecular weight of 590.80 g/mol, XLogP of 4.96, 14 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6,7-dihydroxy-8-(hydroxymethyl)-4,18-dimethyl-16-propan-2-yl-14-tridecyl-9,13,15,19-tetraoxahexacyclo[12.4.1.01,11.02,6.08,10.012,16]nonadec-3-en-5-one is sourced from PubChem (CID 162962989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).