5-[9,14,16-trihydroxy-11-(hydroxymethyl)-7-methyl-3-oxapentacyclo[8.8.0.02,4.02,7.011,16]octadecan-6-yl]pyran-2-one

C24H32O7 — CID 85122476

IUPAC5-[9,14,16-trihydroxy-11-(hydroxymethyl)-7-methyl-3-oxapentacyclo[8.8.0.02,4.02,7.011,16]octadecan-6-yl]pyran-2-one
SMILESCC12CC(O)C3C(CCC4(O)CC(O)CCC34CO)C13OC3CC2c1ccc(=O)oc1
InChIInChI=1S/C24H32O7/c1-21-10-17(27)20-15(5-7-23(29)9-14(26)4-6-22(20,23)12-25)24(21)18(31-24)8-16(21)13-2-3-19(28)30-11-13/h2-3,11,14-18,20,25-27,29H,4-10,12H2,1H3
InChIKeyLKJCXBYOBRRWCR-UHFFFAOYSA-N
MW432.51 g/mol
LogP1.32
Rot. Bonds2

About 5-[9,14,16-trihydroxy-11-(hydroxymethyl)-7-methyl-3-oxapentacyclo[8.8.0.02,4.02,7.011,16]octadecan-6-yl]pyran-2-one

5-[9,14,16-trihydroxy-11-(hydroxymethyl)-7-methyl-3-oxapentacyclo[8.8.0.02,4.02,7.011,16]octadecan-6-yl]pyran-2-one (PubChem CID 85122476) has the molecular formula C24H32O7 and a molecular weight of 432.51 g/mol. Its IUPAC name is 5-[9,14,16-trihydroxy-11-(hydroxymethyl)-7-methyl-3-oxapentacyclo[8.8.0.02,4.02,7.011,16]octadecan-6-yl]pyran-2-one.

Molecular Properties

Compound Name5-[9,14,16-trihydroxy-11-(hydroxymethyl)-7-methyl-3-oxapentacyclo[8.8.0.02,4.02,7.011,16]octadecan-6-yl]pyran-2-one
PubChem CID85122476
Molecular FormulaC24H32O7
Molecular Weight432.51 g/mol
Exact Mass432.21
IUPAC Name5-[9,14,16-trihydroxy-11-(hydroxymethyl)-7-methyl-3-oxapentacyclo[8.8.0.02,4.02,7.011,16]octadecan-6-yl]pyran-2-one
SMILESCC12CC(O)C3C(CCC4(O)CC(O)CCC34CO)C13OC3CC2c1ccc(=O)oc1
InChIInChI=1S/C24H32O7/c1-21-10-17(27)20-15(5-7-23(29)9-14(26)4-6-22(20,23)12-25)24(21)18(31-24)8-16(21)13-2-3-19(28)30-11-13/h2-3,11,14-18,20,25-27,29H,4-10,12H2,1H3
InChIKeyLKJCXBYOBRRWCR-UHFFFAOYSA-N
XLogP1.32
TPSA123.66 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.51
LogP ≤ 51.32
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 5-[9,14,16-trihydroxy-11-(hydroxymethyl)-7-methyl-3-oxapentacyclo[8.8.0.02,4.02,7.011,16]octadecan-6-yl]pyran-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-[(3S,5R,8R,9R,10R,11R,13R,14S,17R)-3,5,11,14-tetrahydroxy-10-(hydroxymethyl)-13-methyl-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pyran-2-one
CID 163023396
5-[(1R,6R,7R,10S,11R,14S,16S)-14,16-dihydroxy-7,11-dimethyl-3-oxapentacyclo[8.8.0.02,4.02,7.011,16]octadecan-6-yl]pyran-2-one
CID 87401054
[(2S,4R,6R,7R,10S,11R,14S,16S)-16-hydroxy-7,11-dimethyl-6-(6-oxopyran-3-yl)-3-oxapentacyclo[8.8.0.02,4.02,7.011,16]octadecan-14-yl] acetate
CID 10203770
5-[(1S,2R,4S,6S,7S,10R,11R,14R,16S)-14-hydroxy-7,11-dimethyl-3-oxapentacyclo[8.8.0.02,4.02,7.011,16]octadecan-6-yl]pyran-2-one
CID 154831992
5-[(1S,2S,4S,6R,7R,10R,11S,14S,16S)-14-hydroxy-7,11-dimethyl-3-oxapentacyclo[8.8.0.02,4.02,7.011,16]octadecan-6-yl]pyran-2-one
CID 124744704
5-(14,18-dihydroxy-7,11-dimethyl-3-oxapentacyclo[8.8.0.02,4.02,7.011,16]octadecan-6-yl)pyran-2-one
CID 73028865
[(3S,5S,8R,9S,10R,11R,13R,14S,17R)-5,11,14-trihydroxy-10-(hydroxymethyl)-13-methyl-17-(6-oxopyran-3-yl)-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] (E)-14-hydroxytetradec-7-enoate
CID 11802473
5-[(1R,2S,4S,5R,6R,7R,10S,11R,14S,16S)-5,14,16-trihydroxy-7,11-dimethyl-3-oxapentacyclo[8.8.0.02,4.02,7.011,16]octadecan-6-yl]pyran-2-one
CID 156599097
5-[(3S,5S,10R,13R,14S,17R)-3,5,14-trihydroxy-10,13-dimethyl-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pyran-2-one
CID 10120
5-[(5S,10R,13R,14S)-3,5,14-trihydroxy-10,13-dimethyl-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pyran-2-one
CID 146158965
5-[5,11-dihydroxy-13-(hydroxymethyl)-9,16-dimethyl-15,17,20-trioxahexacyclo[14.3.1.114,18.01,13.04,12.05,9]henicosan-8-yl]pyran-2-one
CID 162939550
5-[(3S,5S,8R,9S,10R,13R,14S,17R)-3,5,14-trihydroxy-10,13-dimethyl-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pyran-2-one;hydrate
CID 139053380

Frequently Asked Questions

What is the IUPAC name of 5-[9,14,16-trihydroxy-11-(hydroxymethyl)-7-methyl-3-oxapentacyclo[8.8.0.02,4.02,7.011,16]octadecan-6-yl]pyran-2-one?
The IUPAC name of 5-[9,14,16-trihydroxy-11-(hydroxymethyl)-7-methyl-3-oxapentacyclo[8.8.0.02,4.02,7.011,16]octadecan-6-yl]pyran-2-one (CID 85122476) is 5-[9,14,16-trihydroxy-11-(hydroxymethyl)-7-methyl-3-oxapentacyclo[8.8.0.02,4.02,7.011,16]octadecan-6-yl]pyran-2-one.
What is the SMILES notation for 5-[9,14,16-trihydroxy-11-(hydroxymethyl)-7-methyl-3-oxapentacyclo[8.8.0.02,4.02,7.011,16]octadecan-6-yl]pyran-2-one?
The canonical SMILES for 5-[9,14,16-trihydroxy-11-(hydroxymethyl)-7-methyl-3-oxapentacyclo[8.8.0.02,4.02,7.011,16]octadecan-6-yl]pyran-2-one is CC12CC(O)C3C(CCC4(O)CC(O)CCC34CO)C13OC3CC2c1ccc(=O)oc1.
What is the InChIKey of 5-[9,14,16-trihydroxy-11-(hydroxymethyl)-7-methyl-3-oxapentacyclo[8.8.0.02,4.02,7.011,16]octadecan-6-yl]pyran-2-one?
The InChIKey is LKJCXBYOBRRWCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32O7/c1-21-10-17(27)20-15(5-7-23(29)9-14(26)4-6-22(20,23)12-25)24(21)18(31-24)8-16(21)13-2-3-19(28)30-11-13/h2-3,11,14-18,20,25-27,29H,4-10,12H2,1H3.
What are the key properties of 5-[9,14,16-trihydroxy-11-(hydroxymethyl)-7-methyl-3-oxapentacyclo[8.8.0.02,4.02,7.011,16]octadecan-6-yl]pyran-2-one?
5-[9,14,16-trihydroxy-11-(hydroxymethyl)-7-methyl-3-oxapentacyclo[8.8.0.02,4.02,7.011,16]octadecan-6-yl]pyran-2-one has a molecular weight of 432.51 g/mol, XLogP of 1.32, 2 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[9,14,16-trihydroxy-11-(hydroxymethyl)-7-methyl-3-oxapentacyclo[8.8.0.02,4.02,7.011,16]octadecan-6-yl]pyran-2-one is sourced from PubChem (CID 85122476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).