7-[1-(4,5-dimethyl-6-oxo-2,3-dihydropyran-2-yl)-1-hydroxyethyl]-7,16,17-trihydroxy-8,12-dimethyl-18-oxapentacyclo[13.2.1.03,11.04,8.012,17]octadec-4-en-13-one

C28H38O8 — CID 131751560

IUPAC7-[1-(4,5-dimethyl-6-oxo-2,3-dihydropyran-2-yl)-1-hydroxyethyl]-7,16,17-trihydroxy-8,12-dimethyl-18-oxapentacyclo[13.2.1.03,11.04,8.012,17]octadec-4-en-13-one
SMILESCC1=C(C)C(=O)OC(C(C)(O)C2(O)CC=C3C4CC5OC6CC(=O)C(C)(C4CCC32C)C5(O)C6O)C1
InChIInChI=1S/C28H38O8/c1-13-10-20(36-23(31)14(13)2)26(5,32)27(33)9-7-16-15-11-21-28(34)22(30)18(35-21)12-19(29)25(28,4)17(15)6-8-24(16,27)3/h7,15,17-18,20-22,30,32-34H,6,8-12H2,1-5H3
InChIKeyYZKXYOSYQKJNOD-UHFFFAOYSA-N
MW502.60 g/mol
LogP1.73
Rot. Bonds2

About 7-[1-(4,5-dimethyl-6-oxo-2,3-dihydropyran-2-yl)-1-hydroxyethyl]-7,16,17-trihydroxy-8,12-dimethyl-18-oxapentacyclo[13.2.1.03,11.04,8.012,17]octadec-4-en-13-one

7-[1-(4,5-dimethyl-6-oxo-2,3-dihydropyran-2-yl)-1-hydroxyethyl]-7,16,17-trihydroxy-8,12-dimethyl-18-oxapentacyclo[13.2.1.03,11.04,8.012,17]octadec-4-en-13-one (PubChem CID 131751560) has the molecular formula C28H38O8 and a molecular weight of 502.60 g/mol. Its IUPAC name is 7-[1-(4,5-dimethyl-6-oxo-2,3-dihydropyran-2-yl)-1-hydroxyethyl]-7,16,17-trihydroxy-8,12-dimethyl-18-oxapentacyclo[13.2.1.03,11.04,8.012,17]octadec-4-en-13-one.

Molecular Properties

Compound Name7-[1-(4,5-dimethyl-6-oxo-2,3-dihydropyran-2-yl)-1-hydroxyethyl]-7,16,17-trihydroxy-8,12-dimethyl-18-oxapentacyclo[13.2.1.03,11.04,8.012,17]octadec-4-en-13-one
PubChem CID131751560
Molecular FormulaC28H38O8
Molecular Weight502.60 g/mol
Exact Mass502.26
IUPAC Name7-[1-(4,5-dimethyl-6-oxo-2,3-dihydropyran-2-yl)-1-hydroxyethyl]-7,16,17-trihydroxy-8,12-dimethyl-18-oxapentacyclo[13.2.1.03,11.04,8.012,17]octadec-4-en-13-one
SMILESCC1=C(C)C(=O)OC(C(C)(O)C2(O)CC=C3C4CC5OC6CC(=O)C(C)(C4CCC32C)C5(O)C6O)C1
InChIInChI=1S/C28H38O8/c1-13-10-20(36-23(31)14(13)2)26(5,32)27(33)9-7-16-15-11-21-28(34)22(30)18(35-21)12-19(29)25(28,4)17(15)6-8-24(16,27)3/h7,15,17-18,20-22,30,32-34H,6,8-12H2,1-5H3
InChIKeyYZKXYOSYQKJNOD-UHFFFAOYSA-N
XLogP1.73
TPSA133.52 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.60
LogP ≤ 51.73
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 7-[1-(4,5-dimethyl-6-oxo-2,3-dihydropyran-2-yl)-1-hydroxyethyl]-7,16,17-trihydroxy-8,12-dimethyl-18-oxapentacyclo[13.2.1.03,11.04,8.012,17]octadec-4-en-13-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 7-[1-(4,5-dimethyl-6-oxo-2,3-dihydropyran-2-yl)-1-hydroxyethyl]-7,16,17-trihydroxy-8,12-dimethyl-18-oxapentacyclo[13.2.1.03,11.04,8.012,17]octadec-4-en-13-one?
The IUPAC name of 7-[1-(4,5-dimethyl-6-oxo-2,3-dihydropyran-2-yl)-1-hydroxyethyl]-7,16,17-trihydroxy-8,12-dimethyl-18-oxapentacyclo[13.2.1.03,11.04,8.012,17]octadec-4-en-13-one (CID 131751560) is 7-[1-(4,5-dimethyl-6-oxo-2,3-dihydropyran-2-yl)-1-hydroxyethyl]-7,16,17-trihydroxy-8,12-dimethyl-18-oxapentacyclo[13.2.1.03,11.04,8.012,17]octadec-4-en-13-one.
What is the SMILES notation for 7-[1-(4,5-dimethyl-6-oxo-2,3-dihydropyran-2-yl)-1-hydroxyethyl]-7,16,17-trihydroxy-8,12-dimethyl-18-oxapentacyclo[13.2.1.03,11.04,8.012,17]octadec-4-en-13-one?
The canonical SMILES for 7-[1-(4,5-dimethyl-6-oxo-2,3-dihydropyran-2-yl)-1-hydroxyethyl]-7,16,17-trihydroxy-8,12-dimethyl-18-oxapentacyclo[13.2.1.03,11.04,8.012,17]octadec-4-en-13-one is CC1=C(C)C(=O)OC(C(C)(O)C2(O)CC=C3C4CC5OC6CC(=O)C(C)(C4CCC32C)C5(O)C6O)C1.
What is the InChIKey of 7-[1-(4,5-dimethyl-6-oxo-2,3-dihydropyran-2-yl)-1-hydroxyethyl]-7,16,17-trihydroxy-8,12-dimethyl-18-oxapentacyclo[13.2.1.03,11.04,8.012,17]octadec-4-en-13-one?
The InChIKey is YZKXYOSYQKJNOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H38O8/c1-13-10-20(36-23(31)14(13)2)26(5,32)27(33)9-7-16-15-11-21-28(34)22(30)18(35-21)12-19(29)25(28,4)17(15)6-8-24(16,27)3/h7,15,17-18,20-22,30,32-34H,6,8-12H2,1-5H3.
What are the key properties of 7-[1-(4,5-dimethyl-6-oxo-2,3-dihydropyran-2-yl)-1-hydroxyethyl]-7,16,17-trihydroxy-8,12-dimethyl-18-oxapentacyclo[13.2.1.03,11.04,8.012,17]octadec-4-en-13-one?
7-[1-(4,5-dimethyl-6-oxo-2,3-dihydropyran-2-yl)-1-hydroxyethyl]-7,16,17-trihydroxy-8,12-dimethyl-18-oxapentacyclo[13.2.1.03,11.04,8.012,17]octadec-4-en-13-one has a molecular weight of 502.60 g/mol, XLogP of 1.73, 2 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[1-(4,5-dimethyl-6-oxo-2,3-dihydropyran-2-yl)-1-hydroxyethyl]-7,16,17-trihydroxy-8,12-dimethyl-18-oxapentacyclo[13.2.1.03,11.04,8.012,17]octadec-4-en-13-one is sourced from PubChem (CID 131751560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).