15-[1-(4,5-dimethyl-6-oxo-2,3-dihydropyran-2-yl)-1-hydroxyethyl]-12,15-dihydroxy-6-methoxy-2,16-dimethyl-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadecan-3-one

C29H42O8 — CID 73324179

IUPAC15-[1-(4,5-dimethyl-6-oxo-2,3-dihydropyran-2-yl)-1-hydroxyethyl]-12,15-dihydroxy-6-methoxy-2,16-dimethyl-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadecan-3-one
SMILESCOC1CCC(=O)C2(C)C3CCC4(C)C(O)(CCC4(O)C(C)(O)C4CC(C)=C(C)C(=O)O4)C3CC3OC132
InChIInChI=1S/C29H42O8/c1-15-13-21(36-23(31)16(15)2)26(5,32)28(34)12-11-27(33)18-14-22-29(37-22)20(35-6)8-7-19(30)25(29,4)17(18)9-10-24(27,28)3/h17-18,20-22,32-34H,7-14H2,1-6H3
InChIKeyRVCHUXQIKHDNFT-UHFFFAOYSA-N
MW518.65 g/mol
LogP2.60
Rot. Bonds3

About 15-[1-(4,5-dimethyl-6-oxo-2,3-dihydropyran-2-yl)-1-hydroxyethyl]-12,15-dihydroxy-6-methoxy-2,16-dimethyl-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadecan-3-one

15-[1-(4,5-dimethyl-6-oxo-2,3-dihydropyran-2-yl)-1-hydroxyethyl]-12,15-dihydroxy-6-methoxy-2,16-dimethyl-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadecan-3-one (PubChem CID 73324179) has the molecular formula C29H42O8 and a molecular weight of 518.65 g/mol. Its IUPAC name is 15-[1-(4,5-dimethyl-6-oxo-2,3-dihydropyran-2-yl)-1-hydroxyethyl]-12,15-dihydroxy-6-methoxy-2,16-dimethyl-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadecan-3-one.

Molecular Properties

Compound Name15-[1-(4,5-dimethyl-6-oxo-2,3-dihydropyran-2-yl)-1-hydroxyethyl]-12,15-dihydroxy-6-methoxy-2,16-dimethyl-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadecan-3-one
PubChem CID73324179
Molecular FormulaC29H42O8
Molecular Weight518.65 g/mol
Exact Mass518.29
IUPAC Name15-[1-(4,5-dimethyl-6-oxo-2,3-dihydropyran-2-yl)-1-hydroxyethyl]-12,15-dihydroxy-6-methoxy-2,16-dimethyl-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadecan-3-one
SMILESCOC1CCC(=O)C2(C)C3CCC4(C)C(O)(CCC4(O)C(C)(O)C4CC(C)=C(C)C(=O)O4)C3CC3OC132
InChIInChI=1S/C29H42O8/c1-15-13-21(36-23(31)16(15)2)26(5,32)28(34)12-11-27(33)18-14-22-29(37-22)20(35-6)8-7-19(30)25(29,4)17(18)9-10-24(27,28)3/h17-18,20-22,32-34H,7-14H2,1-6H3
InChIKeyRVCHUXQIKHDNFT-UHFFFAOYSA-N
XLogP2.60
TPSA125.82 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.65
LogP ≤ 52.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 15-[1-(4,5-dimethyl-6-oxo-2,3-dihydropyran-2-yl)-1-hydroxyethyl]-12,15-dihydroxy-6-methoxy-2,16-dimethyl-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadecan-3-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

15-[1-(4,5-dimethyl-6-oxo-2,3-dihydropyran-2-yl)-1-hydroxyethyl]-12,15-dihydroxy-2,16-dimethyl-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadecan-3-one
CID 131751517
[(2R,6R,7S,9R,12R,15S,16S)-15-[(1S)-1-(4,5-dimethyl-6-oxo-2,3-dihydropyran-2-yl)-1-hydroxyethyl]-12,15-dihydroxy-2,16-dimethyl-3-oxo-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadec-4-en-6-yl] acetate
CID 140961682
(2R,7S,9R,12R,15S,16S)-15-[(1S)-1-(4,5-dimethyl-6-oxo-2,3-dihydropyran-2-yl)-1-hydroxyethyl]-12,15-dihydroxy-2,16-dimethyl-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadec-4-ene-3,6-dione
CID 140961681
2-[(1S)-1-hydroxy-1-[(4S,5S,6R,8R,9S,10R,13S,14R,15S,17S)-4,5,6,14,17-pentahydroxy-15-methoxy-10,13-dimethyl-1-oxo-3,4,6,7,8,9,11,12,15,16-decahydro-2H-cyclopenta[a]phenanthren-17-yl]ethyl]-4,5-dimethyl-2,3-dihydropyran-6-one
CID 16757498
(1S,2R,5R,7S,9R,11R,12R,14S,15R,16S)-15-[(1R)-1-[(2R)-4,5-dimethyl-6-oxo-2,3-dihydropyran-2-yl]-1-hydroxyethyl]-12,14,15-trihydroxy-5-methoxy-2,16-dimethyl-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadecan-3-one
CID 162876539
[(1S,2R,6S,7S,9R,11R,12R,15S,16R)-6-acetyloxy-15-[(1S)-1-(4,5-dimethyl-6-oxo-2,3-dihydropyran-2-yl)-1-hydroxyethyl]-12,15-dihydroxy-2-methyl-3-oxo-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadec-4-en-16-yl]methyl acetate
CID 153341805
2-[1-hydroxy-1-(6,14,17-trihydroxy-10,13-dimethyl-1-oxo-6,7,8,9,11,12,15,16-octahydrocyclopenta[a]phenanthren-17-yl)ethyl]-4,5-dimethyl-2,3-dihydropyran-6-one
CID 14860927
[(1S,2R,7R,9S,11R,12R,15S,16R)-15-[(1S)-1-(4,5-dimethyl-6-oxo-2,3-dihydropyran-2-yl)-1-hydroxyethyl]-12,15-dihydroxy-2-methyl-3-oxo-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadec-4-en-16-yl]methyl acetate
CID 164620664
15-[1-(4,5-dimethyl-6-oxo-2,3-dihydropyran-2-yl)-1-hydroxyethyl]-6-hydroxy-5-methoxy-2,16-dimethyl-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadecan-3-one
CID 73306783
[(2R,6S,7S,9R,12R,15S,16S)-15-[(1S)-1-(4,5-dimethyl-6-oxo-2,3-dihydropyran-2-yl)-1-hydroxyethyl]-12,15-dihydroxy-2,16-dimethyl-3-oxo-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadec-4-en-6-yl] N-[5-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]pentyl]carbamate
CID 137490845
[(1S,2R,6S,7S,9R,11R,12R,15S,16R)-15-[(1R)-1-[(2S)-4,5-dimethyl-6-oxo-2,3-dihydropyran-2-yl]-1-hydroxyethyl]-12-hydroxy-2,16-dimethyl-3-oxo-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadec-4-en-6-yl] acetate
CID 163047876
(2R,7S,9R,15S,16S)-15-[(1S)-1-(4,5-dimethyl-6-oxo-2,3-dihydropyran-2-yl)-1-hydroxyethyl]-15-hydroxy-2,16-dimethyl-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadec-4-en-3-one
CID 89409052

Frequently Asked Questions

What is the IUPAC name of 15-[1-(4,5-dimethyl-6-oxo-2,3-dihydropyran-2-yl)-1-hydroxyethyl]-12,15-dihydroxy-6-methoxy-2,16-dimethyl-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadecan-3-one?
The IUPAC name of 15-[1-(4,5-dimethyl-6-oxo-2,3-dihydropyran-2-yl)-1-hydroxyethyl]-12,15-dihydroxy-6-methoxy-2,16-dimethyl-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadecan-3-one (CID 73324179) is 15-[1-(4,5-dimethyl-6-oxo-2,3-dihydropyran-2-yl)-1-hydroxyethyl]-12,15-dihydroxy-6-methoxy-2,16-dimethyl-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadecan-3-one.
What is the SMILES notation for 15-[1-(4,5-dimethyl-6-oxo-2,3-dihydropyran-2-yl)-1-hydroxyethyl]-12,15-dihydroxy-6-methoxy-2,16-dimethyl-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadecan-3-one?
The canonical SMILES for 15-[1-(4,5-dimethyl-6-oxo-2,3-dihydropyran-2-yl)-1-hydroxyethyl]-12,15-dihydroxy-6-methoxy-2,16-dimethyl-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadecan-3-one is COC1CCC(=O)C2(C)C3CCC4(C)C(O)(CCC4(O)C(C)(O)C4CC(C)=C(C)C(=O)O4)C3CC3OC132.
What is the InChIKey of 15-[1-(4,5-dimethyl-6-oxo-2,3-dihydropyran-2-yl)-1-hydroxyethyl]-12,15-dihydroxy-6-methoxy-2,16-dimethyl-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadecan-3-one?
The InChIKey is RVCHUXQIKHDNFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H42O8/c1-15-13-21(36-23(31)16(15)2)26(5,32)28(34)12-11-27(33)18-14-22-29(37-22)20(35-6)8-7-19(30)25(29,4)17(18)9-10-24(27,28)3/h17-18,20-22,32-34H,7-14H2,1-6H3.
What are the key properties of 15-[1-(4,5-dimethyl-6-oxo-2,3-dihydropyran-2-yl)-1-hydroxyethyl]-12,15-dihydroxy-6-methoxy-2,16-dimethyl-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadecan-3-one?
15-[1-(4,5-dimethyl-6-oxo-2,3-dihydropyran-2-yl)-1-hydroxyethyl]-12,15-dihydroxy-6-methoxy-2,16-dimethyl-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadecan-3-one has a molecular weight of 518.65 g/mol, XLogP of 2.60, 3 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 15-[1-(4,5-dimethyl-6-oxo-2,3-dihydropyran-2-yl)-1-hydroxyethyl]-12,15-dihydroxy-6-methoxy-2,16-dimethyl-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadecan-3-one is sourced from PubChem (CID 73324179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).