[13-hydroxy-18-methoxy-5-methyl-6-(5-oxo-2H-furan-3-yl)-19-oxapentacyclo[8.7.2.01,13.02,10.05,9]nonadecan-15-yl] acetate

C26H36O7 — CID 5073665

IUPAC[13-hydroxy-18-methoxy-5-methyl-6-(5-oxo-2H-furan-3-yl)-19-oxapentacyclo[8.7.2.01,13.02,10.05,9]nonadecan-15-yl] acetate
SMILESCOC1OC23CCC4(O)CC(OC(C)=O)CCC14C2CCC1(C)C(C2=CC(=O)OC2)CCC13
InChIInChI=1S/C26H36O7/c1-15(27)32-17-6-9-25-20-7-8-23(2)18(16-12-21(28)31-14-16)4-5-19(23)26(20,33-22(25)30-3)11-10-24(25,29)13-17/h12,17-20,22,29H,4-11,13-14H2,1-3H3
InChIKeyQREIFKVGGWBACF-UHFFFAOYSA-N
MW460.57 g/mol
LogP3.28
Rot. Bonds3

About [13-hydroxy-18-methoxy-5-methyl-6-(5-oxo-2H-furan-3-yl)-19-oxapentacyclo[8.7.2.01,13.02,10.05,9]nonadecan-15-yl] acetate

[13-hydroxy-18-methoxy-5-methyl-6-(5-oxo-2H-furan-3-yl)-19-oxapentacyclo[8.7.2.01,13.02,10.05,9]nonadecan-15-yl] acetate (PubChem CID 5073665) has the molecular formula C26H36O7 and a molecular weight of 460.57 g/mol. Its IUPAC name is [13-hydroxy-18-methoxy-5-methyl-6-(5-oxo-2H-furan-3-yl)-19-oxapentacyclo[8.7.2.01,13.02,10.05,9]nonadecan-15-yl] acetate.

Molecular Properties

Compound Name[13-hydroxy-18-methoxy-5-methyl-6-(5-oxo-2H-furan-3-yl)-19-oxapentacyclo[8.7.2.01,13.02,10.05,9]nonadecan-15-yl] acetate
PubChem CID5073665
Molecular FormulaC26H36O7
Molecular Weight460.57 g/mol
Exact Mass460.25
IUPAC Name[13-hydroxy-18-methoxy-5-methyl-6-(5-oxo-2H-furan-3-yl)-19-oxapentacyclo[8.7.2.01,13.02,10.05,9]nonadecan-15-yl] acetate
SMILESCOC1OC23CCC4(O)CC(OC(C)=O)CCC14C2CCC1(C)C(C2=CC(=O)OC2)CCC13
InChIInChI=1S/C26H36O7/c1-15(27)32-17-6-9-25-20-7-8-23(2)18(16-12-21(28)31-14-16)4-5-19(23)26(20,33-22(25)30-3)11-10-24(25,29)13-17/h12,17-20,22,29H,4-11,13-14H2,1-3H3
InChIKeyQREIFKVGGWBACF-UHFFFAOYSA-N
XLogP3.28
TPSA91.29 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.57
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze [13-hydroxy-18-methoxy-5-methyl-6-(5-oxo-2H-furan-3-yl)-19-oxapentacyclo[8.7.2.01,13.02,10.05,9]nonadecan-15-yl] acetate with MolForge

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Related Compounds

[(1R,2S,5R,6R,9S,10S,13R,15S,18R)-13,18-dihydroxy-5-methyl-6-(5-oxo-2H-furan-3-yl)-19-oxapentacyclo[8.7.2.01,13.02,10.05,9]nonadecan-15-yl] acetate
CID 124920502
[(1R,2S,5R,6R,9S,10S,13R,15S,18S)-13,15-dihydroxy-5-methyl-6-(5-oxo-2H-furan-3-yl)-19-oxapentacyclo[8.7.2.01,13.02,10.05,9]nonadecan-18-yl] acetate
CID 125031830
[(1R,2S,5S,6R,9S,10S,13R,15S,18S)-13-hydroxy-18-methoxy-5-methyl-6-(5-oxo-2H-furan-3-yl)-19-oxapentacyclo[8.7.2.01,13.02,10.05,9]nonadecan-15-yl] 3,5-dinitrobenzoate
CID 124919717
(1R,2S,5S,6R,9S,10S,13R,18R)-13-hydroxy-6-(2-hydroxyacetyl)-18-methoxy-5-methyl-19-oxapentacyclo[8.7.2.01,13.02,10.05,9]nonadecan-15-one
CID 124911206
methyl (1S,2R,5S,6S,9R,10R,13R,18S)-13-hydroxy-18-methoxy-5-methyl-15-oxo-19-oxapentacyclo[8.7.2.01,13.02,10.05,9]nonadecane-6-carboxylate
CID 99576541
[(3S,5R,8R,9S,10S,13S,14S,17R)-10,13-dimethyl-12-oxo-17-(5-oxo-2H-furan-3-yl)-1,2,3,4,5,6,7,8,9,11,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] acetate
CID 13091675
[(3R,5S,8S,9R,10R,12S,13R,14R,17S)-12-acetyloxy-14-hydroxy-10,13-dimethyl-17-(5-oxo-2H-furan-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] acetate
CID 133126668
3-[(3S,5R,9R,10S,13R,14R,17S)-3,8-dihydroxy-10,13-dimethyl-1,2,3,4,5,6,7,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2H-furan-5-one
CID 71307371
[(3S,5R,8R,9S,10S,13R,14S,17R)-10-formyl-5,14-dihydroxy-13-methyl-17-(5-oxo-2H-furan-3-yl)-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 90473958
[(3R,5R,8S,9R,10S,13R,14S,17S)-10-formyl-5,14-dihydroxy-13-methyl-17-(5-oxo-2H-furan-3-yl)-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 124919602
[(3S,8S,9S,10R,13S,14R,17S)-10,13-dimethyl-17-(5-oxo-2H-furan-3-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 70627603
[(3R,5R,8R,9S,10R,13R,14S,17S)-10-cyano-5,14-dihydroxy-13-methyl-17-(5-oxo-2H-furan-3-yl)-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 124903908

Frequently Asked Questions

What is the IUPAC name of [13-hydroxy-18-methoxy-5-methyl-6-(5-oxo-2H-furan-3-yl)-19-oxapentacyclo[8.7.2.01,13.02,10.05,9]nonadecan-15-yl] acetate?
The IUPAC name of [13-hydroxy-18-methoxy-5-methyl-6-(5-oxo-2H-furan-3-yl)-19-oxapentacyclo[8.7.2.01,13.02,10.05,9]nonadecan-15-yl] acetate (CID 5073665) is [13-hydroxy-18-methoxy-5-methyl-6-(5-oxo-2H-furan-3-yl)-19-oxapentacyclo[8.7.2.01,13.02,10.05,9]nonadecan-15-yl] acetate.
What is the SMILES notation for [13-hydroxy-18-methoxy-5-methyl-6-(5-oxo-2H-furan-3-yl)-19-oxapentacyclo[8.7.2.01,13.02,10.05,9]nonadecan-15-yl] acetate?
The canonical SMILES for [13-hydroxy-18-methoxy-5-methyl-6-(5-oxo-2H-furan-3-yl)-19-oxapentacyclo[8.7.2.01,13.02,10.05,9]nonadecan-15-yl] acetate is COC1OC23CCC4(O)CC(OC(C)=O)CCC14C2CCC1(C)C(C2=CC(=O)OC2)CCC13.
What is the InChIKey of [13-hydroxy-18-methoxy-5-methyl-6-(5-oxo-2H-furan-3-yl)-19-oxapentacyclo[8.7.2.01,13.02,10.05,9]nonadecan-15-yl] acetate?
The InChIKey is QREIFKVGGWBACF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H36O7/c1-15(27)32-17-6-9-25-20-7-8-23(2)18(16-12-21(28)31-14-16)4-5-19(23)26(20,33-22(25)30-3)11-10-24(25,29)13-17/h12,17-20,22,29H,4-11,13-14H2,1-3H3.
What are the key properties of [13-hydroxy-18-methoxy-5-methyl-6-(5-oxo-2H-furan-3-yl)-19-oxapentacyclo[8.7.2.01,13.02,10.05,9]nonadecan-15-yl] acetate?
[13-hydroxy-18-methoxy-5-methyl-6-(5-oxo-2H-furan-3-yl)-19-oxapentacyclo[8.7.2.01,13.02,10.05,9]nonadecan-15-yl] acetate has a molecular weight of 460.57 g/mol, XLogP of 3.28, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [13-hydroxy-18-methoxy-5-methyl-6-(5-oxo-2H-furan-3-yl)-19-oxapentacyclo[8.7.2.01,13.02,10.05,9]nonadecan-15-yl] acetate is sourced from PubChem (CID 5073665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).