[2-(5,17-dihydroxy-10,14-dimethyl-9-oxo-3-oxapentacyclo[9.7.0.02,4.05,10.014,18]octadeca-7,15-dien-15-yl)-5-methyl-6-oxoheptan-3-yl] formate

C28H38O7 — CID 163073317

IUPAC[2-(5,17-dihydroxy-10,14-dimethyl-9-oxo-3-oxapentacyclo[9.7.0.02,4.05,10.014,18]octadeca-7,15-dien-15-yl)-5-methyl-6-oxoheptan-3-yl] formate
SMILESCC(=O)C(C)CC(OC=O)C(C)C1=CC(O)C2C3C4OC4C4(O)CC=CC(=O)C4(C)C3CCC12C
InChIInChI=1S/C28H38O7/c1-14(16(3)30)11-20(34-13-29)15(2)18-12-19(31)23-22-17(8-10-26(18,23)4)27(5)21(32)7-6-9-28(27,33)25-24(22)35-25/h6-7,12-15,17,19-20,22-25,31,33H,8-11H2,1-5H3
InChIKeyUMJONRKNIGJNHH-UHFFFAOYSA-N
MW486.61 g/mol
LogP2.78
Rot. Bonds7

About [2-(5,17-dihydroxy-10,14-dimethyl-9-oxo-3-oxapentacyclo[9.7.0.02,4.05,10.014,18]octadeca-7,15-dien-15-yl)-5-methyl-6-oxoheptan-3-yl] formate

[2-(5,17-dihydroxy-10,14-dimethyl-9-oxo-3-oxapentacyclo[9.7.0.02,4.05,10.014,18]octadeca-7,15-dien-15-yl)-5-methyl-6-oxoheptan-3-yl] formate (PubChem CID 163073317) has the molecular formula C28H38O7 and a molecular weight of 486.61 g/mol. Its IUPAC name is [2-(5,17-dihydroxy-10,14-dimethyl-9-oxo-3-oxapentacyclo[9.7.0.02,4.05,10.014,18]octadeca-7,15-dien-15-yl)-5-methyl-6-oxoheptan-3-yl] formate.

Molecular Properties

Compound Name[2-(5,17-dihydroxy-10,14-dimethyl-9-oxo-3-oxapentacyclo[9.7.0.02,4.05,10.014,18]octadeca-7,15-dien-15-yl)-5-methyl-6-oxoheptan-3-yl] formate
PubChem CID163073317
Molecular FormulaC28H38O7
Molecular Weight486.61 g/mol
Exact Mass486.26
IUPAC Name[2-(5,17-dihydroxy-10,14-dimethyl-9-oxo-3-oxapentacyclo[9.7.0.02,4.05,10.014,18]octadeca-7,15-dien-15-yl)-5-methyl-6-oxoheptan-3-yl] formate
SMILESCC(=O)C(C)CC(OC=O)C(C)C1=CC(O)C2C3C4OC4C4(O)CC=CC(=O)C4(C)C3CCC12C
InChIInChI=1S/C28H38O7/c1-14(16(3)30)11-20(34-13-29)15(2)18-12-19(31)23-22-17(8-10-26(18,23)4)27(5)21(32)7-6-9-28(27,33)25-24(22)35-25/h6-7,12-15,17,19-20,22-25,31,33H,8-11H2,1-5H3
InChIKeyUMJONRKNIGJNHH-UHFFFAOYSA-N
XLogP2.78
TPSA113.43 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.61
LogP ≤ 52.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

[(2S,3R,5S)-2-[(1R,2S,4S,5R,10R,11S)-5-hydroxy-10-methyl-9-oxo-3-oxapentacyclo[9.8.0.02,4.05,10.014,19]nonadeca-7,14(19),15,17-tetraen-16-yl]-5-methyl-6-oxoheptan-3-yl] formate
CID 163004338
(1S,2S,4S,5S,10R,11S,14S,15S,18S)-5-hydroxy-15-[(1R)-1-[(2S,3R)-3-hydroxy-4,5-dimethyl-6-oxo-2,3-dihydropyran-2-yl]ethyl]-10,14-dimethyl-3-oxapentacyclo[9.7.0.02,4.05,10.014,18]octadec-7-en-9-one
CID 163042407
(1S,2S,4S,5R,10R,11R,14R,15R,18S)-5-hydroxy-15-[(1S)-1-[(1S,2R,4R,6S)-2-hydroxy-1,6-dimethyl-3,7-dioxabicyclo[4.1.0]heptan-4-yl]ethyl]-10,14-dimethyl-3-oxapentacyclo[9.7.0.02,4.05,10.014,18]octadec-7-en-9-one
CID 163008810
(1S,2S,4S,5R,10R,11S,14R,15R,18S)-5-hydroxy-15-[(1S)-1-[(1S,4R,6S)-2-hydroxy-1,6-dimethyl-3,7-dioxabicyclo[4.1.0]heptan-4-yl]ethyl]-10,14-dimethyl-3-oxapentacyclo[9.7.0.02,4.05,10.014,18]octadec-7-en-9-one
CID 101306790
(5R,10R,14R)-15-[1-(4,5-dimethyl-6-oxo-2,3-dihydropyran-2-yl)ethyl]-5-hydroxy-10,14-dimethyl-3-oxapentacyclo[9.7.0.02,4.05,10.014,18]octadec-7-en-9-one
CID 146159231
(1S,2S,4S,5R,10R,11S,14S,15S,18S)-5-hydroxy-15-[(1R)-1-hydroxy-1-[(2R,4R,5R)-4-hydroxy-4,5-dimethyl-6-oxooxan-2-yl]ethyl]-10,14-dimethyl-3-oxapentacyclo[9.7.0.02,4.05,10.014,18]octadec-7-en-9-one
CID 53361001
(1R,2R,4R,5S,10S,11R,14R,15R,18R)-15-[(1S)-1-[(2S)-4,5-dimethyl-6-oxo-2,3-dihydropyran-2-yl]-1-hydroxyethyl]-5-hydroxy-10,14-dimethyl-3-oxapentacyclo[9.7.0.02,4.05,10.014,18]octadec-7-en-9-one
CID 154831718
(1S,2S,4S,5R,10R,11S,14S,15S,18S)-15-[(1R)-1-[(2R)-4,5-dimethyl-6-oxo-2,3-dihydropyran-2-yl]-1-hydroxyethyl]-5-hydroxy-10,14-dimethyl-3-oxapentacyclo[9.7.0.02,4.05,10.014,18]octadec-7-en-9-one
CID 11294368
(1S,2S,4S,5R,10R,11S,14R,15R,18S)-15-[(1S)-1-[(2S)-4,5-dimethyl-6-oxo-2,3-dihydropyran-2-yl]ethyl]-5-hydroxy-10,14-dimethyl-3-oxapentacyclo[9.7.0.02,4.05,10.014,18]octadec-7-ene-9,13-dione
CID 91809632
(1S,2S,4S,5R,10R,11S,13S,14R,15R,18S)-15-[(1S)-1-[(2S)-4,5-dimethyl-6-oxo-2,3-dihydropyran-2-yl]ethyl]-5,13-dihydroxy-10,14-dimethyl-3-oxapentacyclo[9.7.0.02,4.05,10.014,18]octadec-7-en-9-one
CID 163061407
(1S,2R,4R,5R,10S,11R,13R,14S,15S,18R)-5,13-dihydroxy-15-[(1R)-1-[(2R)-5-(hydroxymethyl)-4-methyl-6-oxo-2,3-dihydropyran-2-yl]ethyl]-10,14-dimethyl-3-oxapentacyclo[9.7.0.02,4.05,10.014,18]octadec-7-en-9-one
CID 162849002
(1S,2S,4S,5R,10R,11S,14R,15S,18R)-15-[(1R)-1-[(2R,4S)-4,5-dimethyl-6-oxooxan-2-yl]-1-hydroxyethyl]-5,18-dihydroxy-10,14-dimethyl-3-oxapentacyclo[9.7.0.02,4.05,10.014,18]octadec-7-en-9-one
CID 102061064

Frequently Asked Questions

What is the IUPAC name of [2-(5,17-dihydroxy-10,14-dimethyl-9-oxo-3-oxapentacyclo[9.7.0.02,4.05,10.014,18]octadeca-7,15-dien-15-yl)-5-methyl-6-oxoheptan-3-yl] formate?
The IUPAC name of [2-(5,17-dihydroxy-10,14-dimethyl-9-oxo-3-oxapentacyclo[9.7.0.02,4.05,10.014,18]octadeca-7,15-dien-15-yl)-5-methyl-6-oxoheptan-3-yl] formate (CID 163073317) is [2-(5,17-dihydroxy-10,14-dimethyl-9-oxo-3-oxapentacyclo[9.7.0.02,4.05,10.014,18]octadeca-7,15-dien-15-yl)-5-methyl-6-oxoheptan-3-yl] formate.
What is the SMILES notation for [2-(5,17-dihydroxy-10,14-dimethyl-9-oxo-3-oxapentacyclo[9.7.0.02,4.05,10.014,18]octadeca-7,15-dien-15-yl)-5-methyl-6-oxoheptan-3-yl] formate?
The canonical SMILES for [2-(5,17-dihydroxy-10,14-dimethyl-9-oxo-3-oxapentacyclo[9.7.0.02,4.05,10.014,18]octadeca-7,15-dien-15-yl)-5-methyl-6-oxoheptan-3-yl] formate is CC(=O)C(C)CC(OC=O)C(C)C1=CC(O)C2C3C4OC4C4(O)CC=CC(=O)C4(C)C3CCC12C.
What is the InChIKey of [2-(5,17-dihydroxy-10,14-dimethyl-9-oxo-3-oxapentacyclo[9.7.0.02,4.05,10.014,18]octadeca-7,15-dien-15-yl)-5-methyl-6-oxoheptan-3-yl] formate?
The InChIKey is UMJONRKNIGJNHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H38O7/c1-14(16(3)30)11-20(34-13-29)15(2)18-12-19(31)23-22-17(8-10-26(18,23)4)27(5)21(32)7-6-9-28(27,33)25-24(22)35-25/h6-7,12-15,17,19-20,22-25,31,33H,8-11H2,1-5H3.
What are the key properties of [2-(5,17-dihydroxy-10,14-dimethyl-9-oxo-3-oxapentacyclo[9.7.0.02,4.05,10.014,18]octadeca-7,15-dien-15-yl)-5-methyl-6-oxoheptan-3-yl] formate?
[2-(5,17-dihydroxy-10,14-dimethyl-9-oxo-3-oxapentacyclo[9.7.0.02,4.05,10.014,18]octadeca-7,15-dien-15-yl)-5-methyl-6-oxoheptan-3-yl] formate has a molecular weight of 486.61 g/mol, XLogP of 2.78, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(5,17-dihydroxy-10,14-dimethyl-9-oxo-3-oxapentacyclo[9.7.0.02,4.05,10.014,18]octadeca-7,15-dien-15-yl)-5-methyl-6-oxoheptan-3-yl] formate is sourced from PubChem (CID 163073317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).