[6,7-dihydroxy-8-(hydroxymethyl)-4,17-dimethyl-5-oxo-13-phenyl-15-prop-1-en-2-yl-9,12,14,18-tetraoxahexacyclo[11.4.1.01,10.02,6.08,10.011,15]octadec-3-en-16-yl] benzoate

C33H32O10 — CID 10099902

IUPAC[6,7-dihydroxy-8-(hydroxymethyl)-4,17-dimethyl-5-oxo-13-phenyl-15-prop-1-en-2-yl-9,12,14,18-tetraoxahexacyclo[11.4.1.01,10.02,6.08,10.011,15]octadec-3-en-16-yl] benzoate
SMILESC=C(C)C12OC3(c4ccccc4)OC1C14OC1(CO)C(O)C1(O)C(=O)C(C)=CC1C4(O3)C(C)C2OC(=O)c1ccccc1
InChIInChI=1S/C33H32O10/c1-17(2)30-24(39-25(36)20-11-7-5-8-12-20)19(4)31-22-15-18(3)23(35)29(22,38)26(37)28(16-34)32(31,41-28)27(30)40-33(42-30,43-31)21-13-9-6-10-14-21/h5-15,19,22,24,26-27,34,37-38H,1,16H2,2-4H3
InChIKeyBAICBIUAUPSSDZ-UHFFFAOYSA-N
MW588.61 g/mol
LogP1.92
Rot. Bonds5

About [6,7-dihydroxy-8-(hydroxymethyl)-4,17-dimethyl-5-oxo-13-phenyl-15-prop-1-en-2-yl-9,12,14,18-tetraoxahexacyclo[11.4.1.01,10.02,6.08,10.011,15]octadec-3-en-16-yl] benzoate

[6,7-dihydroxy-8-(hydroxymethyl)-4,17-dimethyl-5-oxo-13-phenyl-15-prop-1-en-2-yl-9,12,14,18-tetraoxahexacyclo[11.4.1.01,10.02,6.08,10.011,15]octadec-3-en-16-yl] benzoate (PubChem CID 10099902) has the molecular formula C33H32O10 and a molecular weight of 588.61 g/mol. Its IUPAC name is [6,7-dihydroxy-8-(hydroxymethyl)-4,17-dimethyl-5-oxo-13-phenyl-15-prop-1-en-2-yl-9,12,14,18-tetraoxahexacyclo[11.4.1.01,10.02,6.08,10.011,15]octadec-3-en-16-yl] benzoate.

Molecular Properties

Compound Name[6,7-dihydroxy-8-(hydroxymethyl)-4,17-dimethyl-5-oxo-13-phenyl-15-prop-1-en-2-yl-9,12,14,18-tetraoxahexacyclo[11.4.1.01,10.02,6.08,10.011,15]octadec-3-en-16-yl] benzoate
PubChem CID10099902
Molecular FormulaC33H32O10
Molecular Weight588.61 g/mol
Exact Mass588.20
IUPAC Name[6,7-dihydroxy-8-(hydroxymethyl)-4,17-dimethyl-5-oxo-13-phenyl-15-prop-1-en-2-yl-9,12,14,18-tetraoxahexacyclo[11.4.1.01,10.02,6.08,10.011,15]octadec-3-en-16-yl] benzoate
SMILESC=C(C)C12OC3(c4ccccc4)OC1C14OC1(CO)C(O)C1(O)C(=O)C(C)=CC1C4(O3)C(C)C2OC(=O)c1ccccc1
InChIInChI=1S/C33H32O10/c1-17(2)30-24(39-25(36)20-11-7-5-8-12-20)19(4)31-22-15-18(3)23(35)29(22,38)26(37)28(16-34)32(31,41-28)27(30)40-33(42-30,43-31)21-13-9-6-10-14-21/h5-15,19,22,24,26-27,34,37-38H,1,16H2,2-4H3
InChIKeyBAICBIUAUPSSDZ-UHFFFAOYSA-N
XLogP1.92
TPSA144.28 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500588.61
LogP ≤ 51.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze [6,7-dihydroxy-8-(hydroxymethyl)-4,17-dimethyl-5-oxo-13-phenyl-15-prop-1-en-2-yl-9,12,14,18-tetraoxahexacyclo[11.4.1.01,10.02,6.08,10.011,15]octadec-3-en-16-yl] benzoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [6,7-dihydroxy-8-(hydroxymethyl)-4,17-dimethyl-5-oxo-13-phenyl-15-prop-1-en-2-yl-9,12,14,18-tetraoxahexacyclo[11.4.1.01,10.02,6.08,10.011,15]octadec-3-en-16-yl] benzoate?
The IUPAC name of [6,7-dihydroxy-8-(hydroxymethyl)-4,17-dimethyl-5-oxo-13-phenyl-15-prop-1-en-2-yl-9,12,14,18-tetraoxahexacyclo[11.4.1.01,10.02,6.08,10.011,15]octadec-3-en-16-yl] benzoate (CID 10099902) is [6,7-dihydroxy-8-(hydroxymethyl)-4,17-dimethyl-5-oxo-13-phenyl-15-prop-1-en-2-yl-9,12,14,18-tetraoxahexacyclo[11.4.1.01,10.02,6.08,10.011,15]octadec-3-en-16-yl] benzoate.
What is the SMILES notation for [6,7-dihydroxy-8-(hydroxymethyl)-4,17-dimethyl-5-oxo-13-phenyl-15-prop-1-en-2-yl-9,12,14,18-tetraoxahexacyclo[11.4.1.01,10.02,6.08,10.011,15]octadec-3-en-16-yl] benzoate?
The canonical SMILES for [6,7-dihydroxy-8-(hydroxymethyl)-4,17-dimethyl-5-oxo-13-phenyl-15-prop-1-en-2-yl-9,12,14,18-tetraoxahexacyclo[11.4.1.01,10.02,6.08,10.011,15]octadec-3-en-16-yl] benzoate is C=C(C)C12OC3(c4ccccc4)OC1C14OC1(CO)C(O)C1(O)C(=O)C(C)=CC1C4(O3)C(C)C2OC(=O)c1ccccc1.
What is the InChIKey of [6,7-dihydroxy-8-(hydroxymethyl)-4,17-dimethyl-5-oxo-13-phenyl-15-prop-1-en-2-yl-9,12,14,18-tetraoxahexacyclo[11.4.1.01,10.02,6.08,10.011,15]octadec-3-en-16-yl] benzoate?
The InChIKey is BAICBIUAUPSSDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H32O10/c1-17(2)30-24(39-25(36)20-11-7-5-8-12-20)19(4)31-22-15-18(3)23(35)29(22,38)26(37)28(16-34)32(31,41-28)27(30)40-33(42-30,43-31)21-13-9-6-10-14-21/h5-15,19,22,24,26-27,34,37-38H,1,16H2,2-4H3.
What are the key properties of [6,7-dihydroxy-8-(hydroxymethyl)-4,17-dimethyl-5-oxo-13-phenyl-15-prop-1-en-2-yl-9,12,14,18-tetraoxahexacyclo[11.4.1.01,10.02,6.08,10.011,15]octadec-3-en-16-yl] benzoate?
[6,7-dihydroxy-8-(hydroxymethyl)-4,17-dimethyl-5-oxo-13-phenyl-15-prop-1-en-2-yl-9,12,14,18-tetraoxahexacyclo[11.4.1.01,10.02,6.08,10.011,15]octadec-3-en-16-yl] benzoate has a molecular weight of 588.61 g/mol, XLogP of 1.92, 5 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [6,7-dihydroxy-8-(hydroxymethyl)-4,17-dimethyl-5-oxo-13-phenyl-15-prop-1-en-2-yl-9,12,14,18-tetraoxahexacyclo[11.4.1.01,10.02,6.08,10.011,15]octadec-3-en-16-yl] benzoate is sourced from PubChem (CID 10099902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).