[6-acetyloxy-15-[1-hydroxy-1-(4-hydroxy-4,5-dimethyl-6-oxooxan-2-yl)ethyl]-2,16-dimethyl-3-oxo-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadec-4-en-14-yl] acetate

C32H44O10 — CID 162960767

IUPAC[6-acetyloxy-15-[1-hydroxy-1-(4-hydroxy-4,5-dimethyl-6-oxooxan-2-yl)ethyl]-2,16-dimethyl-3-oxo-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadec-4-en-14-yl] acetate
SMILESCC(=O)OC1CC2C3CC4OC45C(OC(C)=O)C=CC(=O)C5(C)C3CCC2(C)C1C(C)(O)C1CC(C)(O)C(C)C(=O)O1
InChIInChI=1S/C32H44O10/c1-15-27(36)41-25(14-29(15,5)37)31(7,38)26-21(39-16(2)33)13-20-18-12-24-32(42-24)23(40-17(3)34)9-8-22(35)30(32,6)19(18)10-11-28(20,26)4/h8-9,15,18-21,23-26,37-38H,10-14H2,1-7H3
InChIKeyCGFNRECPWASOKJ-UHFFFAOYSA-N
MW588.69 g/mol
LogP2.66
Rot. Bonds4

About [6-acetyloxy-15-[1-hydroxy-1-(4-hydroxy-4,5-dimethyl-6-oxooxan-2-yl)ethyl]-2,16-dimethyl-3-oxo-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadec-4-en-14-yl] acetate

[6-acetyloxy-15-[1-hydroxy-1-(4-hydroxy-4,5-dimethyl-6-oxooxan-2-yl)ethyl]-2,16-dimethyl-3-oxo-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadec-4-en-14-yl] acetate (PubChem CID 162960767) has the molecular formula C32H44O10 and a molecular weight of 588.69 g/mol. Its IUPAC name is [6-acetyloxy-15-[1-hydroxy-1-(4-hydroxy-4,5-dimethyl-6-oxooxan-2-yl)ethyl]-2,16-dimethyl-3-oxo-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadec-4-en-14-yl] acetate.

Molecular Properties

Compound Name[6-acetyloxy-15-[1-hydroxy-1-(4-hydroxy-4,5-dimethyl-6-oxooxan-2-yl)ethyl]-2,16-dimethyl-3-oxo-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadec-4-en-14-yl] acetate
PubChem CID162960767
Molecular FormulaC32H44O10
Molecular Weight588.69 g/mol
Exact Mass588.29
IUPAC Name[6-acetyloxy-15-[1-hydroxy-1-(4-hydroxy-4,5-dimethyl-6-oxooxan-2-yl)ethyl]-2,16-dimethyl-3-oxo-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadec-4-en-14-yl] acetate
SMILESCC(=O)OC1CC2C3CC4OC45C(OC(C)=O)C=CC(=O)C5(C)C3CCC2(C)C1C(C)(O)C1CC(C)(O)C(C)C(=O)O1
InChIInChI=1S/C32H44O10/c1-15-27(36)41-25(14-29(15,5)37)31(7,38)26-21(39-16(2)33)13-20-18-12-24-32(42-24)23(40-17(3)34)9-8-22(35)30(32,6)19(18)10-11-28(20,26)4/h8-9,15,18-21,23-26,37-38H,10-14H2,1-7H3
InChIKeyCGFNRECPWASOKJ-UHFFFAOYSA-N
XLogP2.66
TPSA148.96 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500588.69
LogP ≤ 52.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze [6-acetyloxy-15-[1-hydroxy-1-(4-hydroxy-4,5-dimethyl-6-oxooxan-2-yl)ethyl]-2,16-dimethyl-3-oxo-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadec-4-en-14-yl] acetate with MolForge

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Related Compounds

(1S,2R,6S,7R,9R,11S,12S,15R,16S)-6,15-dihydroxy-15-[(1S)-1-hydroxy-1-[(2R,4R,5R)-4-hydroxy-4,5-dimethyl-6-oxooxan-2-yl]ethyl]-2,16-dimethyl-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadec-4-en-3-one
CID 12070589
[(1S,2R,6R,7S,9R,11S,12S,15S,16S)-15-[(1R)-1-[(2R)-4,5-dimethyl-6-oxo-2,3-dihydropyran-2-yl]-1-hydroxyethyl]-2,16-dimethyl-3-oxo-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadec-4-en-6-yl] acetate
CID 164618016
(1S,2R,6S,7R,9R,11S,12S,14S,15R,16S)-15-[(1R)-1-[(2R,4S)-4,5-dimethyl-6-oxooxan-2-yl]-1-hydroxyethyl]-6,14-dihydroxy-2,16-dimethyl-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadec-4-en-3-one
CID 102330662
[(1S,2R,6S,7S,9R,11S,12S,15R,16S)-15-hydroxy-15-[(1S)-1-hydroxy-1-[(2R,4R,5R)-4-hydroxy-4,5-dimethyl-6-oxooxan-2-yl]ethyl]-2,16-dimethyl-3-oxo-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadec-4-en-6-yl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate
CID 23247645
[(2S)-2-[(1R)-1-[(1S,2R,6S,7S,9R,11S,12S,15S,16S)-6-acetyloxy-2,16-dimethyl-3-oxo-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadec-4-en-15-yl]-1-hydroxyethyl]-4-methyl-6-oxo-2,3-dihydropyran-5-yl]methyl acetate
CID 162928608
[(1S,2R,6S,7R,9R,11S,12S,14R,15R,16S)-15-[(1S)-1-[(2R,4S,5R)-4,5-dimethyl-6-oxooxan-2-yl]ethyl]-6-hydroxy-2,16-dimethyl-3-oxo-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadec-4-en-14-yl] acetate
CID 162898944
[(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
(1S,2R,6S,7R,9R,11S,12S,14S,15R,16S)-15-[(1R,2R)-1-[(3R,4R)-3,4-dimethyl-5-oxooxolan-2-yl]-1,2-dihydroxypropan-2-yl]-6,14-dihydroxy-2,16-dimethyl-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadec-4-en-3-one
CID 171358041
[(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
15-acetyl-6-hydroxy-2,16-dimethyl-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadec-4-en-3-one
CID 162927021
[(1R,2S,5S,6R,9R,12S,13R,17S,18S,20R)-6-(4,5-dimethyl-6-oxo-2,3-dihydropyran-2-yl)-6,13-dimethyl-8,14-dioxo-7,19-dioxahexacyclo[10.9.0.02,9.05,9.013,18.018,20]henicos-15-en-17-yl] acetate
CID 10839799
(1S,2R,6S,7R,9R,11S,12S,15S,16R)-15-[(1R)-1-[(2R)-4,5-dimethyl-6-oxo-2,3-dihydropyran-2-yl]-1-hydroxyethyl]-6-hydroxy-2,16-dimethyl-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadec-4-en-3-one
CID 171124728

Frequently Asked Questions

What is the IUPAC name of [6-acetyloxy-15-[1-hydroxy-1-(4-hydroxy-4,5-dimethyl-6-oxooxan-2-yl)ethyl]-2,16-dimethyl-3-oxo-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadec-4-en-14-yl] acetate?
The IUPAC name of [6-acetyloxy-15-[1-hydroxy-1-(4-hydroxy-4,5-dimethyl-6-oxooxan-2-yl)ethyl]-2,16-dimethyl-3-oxo-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadec-4-en-14-yl] acetate (CID 162960767) is [6-acetyloxy-15-[1-hydroxy-1-(4-hydroxy-4,5-dimethyl-6-oxooxan-2-yl)ethyl]-2,16-dimethyl-3-oxo-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadec-4-en-14-yl] acetate.
What is the SMILES notation for [6-acetyloxy-15-[1-hydroxy-1-(4-hydroxy-4,5-dimethyl-6-oxooxan-2-yl)ethyl]-2,16-dimethyl-3-oxo-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadec-4-en-14-yl] acetate?
The canonical SMILES for [6-acetyloxy-15-[1-hydroxy-1-(4-hydroxy-4,5-dimethyl-6-oxooxan-2-yl)ethyl]-2,16-dimethyl-3-oxo-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadec-4-en-14-yl] acetate is CC(=O)OC1CC2C3CC4OC45C(OC(C)=O)C=CC(=O)C5(C)C3CCC2(C)C1C(C)(O)C1CC(C)(O)C(C)C(=O)O1.
What is the InChIKey of [6-acetyloxy-15-[1-hydroxy-1-(4-hydroxy-4,5-dimethyl-6-oxooxan-2-yl)ethyl]-2,16-dimethyl-3-oxo-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadec-4-en-14-yl] acetate?
The InChIKey is CGFNRECPWASOKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H44O10/c1-15-27(36)41-25(14-29(15,5)37)31(7,38)26-21(39-16(2)33)13-20-18-12-24-32(42-24)23(40-17(3)34)9-8-22(35)30(32,6)19(18)10-11-28(20,26)4/h8-9,15,18-21,23-26,37-38H,10-14H2,1-7H3.
What are the key properties of [6-acetyloxy-15-[1-hydroxy-1-(4-hydroxy-4,5-dimethyl-6-oxooxan-2-yl)ethyl]-2,16-dimethyl-3-oxo-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadec-4-en-14-yl] acetate?
[6-acetyloxy-15-[1-hydroxy-1-(4-hydroxy-4,5-dimethyl-6-oxooxan-2-yl)ethyl]-2,16-dimethyl-3-oxo-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadec-4-en-14-yl] acetate has a molecular weight of 588.69 g/mol, XLogP of 2.66, 4 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [6-acetyloxy-15-[1-hydroxy-1-(4-hydroxy-4,5-dimethyl-6-oxooxan-2-yl)ethyl]-2,16-dimethyl-3-oxo-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadec-4-en-14-yl] acetate is sourced from PubChem (CID 162960767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).