(13,19-dihydroxy-9-methoxy-6,12-dimethyl-7-oxo-14-oxapentacyclo[10.3.3.15,8.01,11.02,8]nonadecan-3-yl) acetate

C23H34O7 — CID 5106979

IUPAC(13,19-dihydroxy-9-methoxy-6,12-dimethyl-7-oxo-14-oxapentacyclo[10.3.3.15,8.01,11.02,8]nonadecan-3-yl) acetate
SMILESCOC1CC2C3(C)CCCC2(COC3O)C2C(OC(C)=O)CC3C(C)C(=O)C12C3O
InChIInChI=1S/C23H34O7/c1-11-13-8-14(30-12(2)24)17-22-7-5-6-21(3,20(27)29-10-22)15(22)9-16(28-4)23(17,18(11)25)19(13)26/h11,13-17,19-20,26-27H,5-10H2,1-4H3
InChIKeySXUOWUHHDDYAQG-UHFFFAOYSA-N
MW422.52 g/mol
LogP1.68
Rot. Bonds2

About (13,19-dihydroxy-9-methoxy-6,12-dimethyl-7-oxo-14-oxapentacyclo[10.3.3.15,8.01,11.02,8]nonadecan-3-yl) acetate

(13,19-dihydroxy-9-methoxy-6,12-dimethyl-7-oxo-14-oxapentacyclo[10.3.3.15,8.01,11.02,8]nonadecan-3-yl) acetate (PubChem CID 5106979) has the molecular formula C23H34O7 and a molecular weight of 422.52 g/mol. Its IUPAC name is (13,19-dihydroxy-9-methoxy-6,12-dimethyl-7-oxo-14-oxapentacyclo[10.3.3.15,8.01,11.02,8]nonadecan-3-yl) acetate.

Molecular Properties

Compound Name(13,19-dihydroxy-9-methoxy-6,12-dimethyl-7-oxo-14-oxapentacyclo[10.3.3.15,8.01,11.02,8]nonadecan-3-yl) acetate
PubChem CID5106979
Molecular FormulaC23H34O7
Molecular Weight422.52 g/mol
Exact Mass422.23
IUPAC Name(13,19-dihydroxy-9-methoxy-6,12-dimethyl-7-oxo-14-oxapentacyclo[10.3.3.15,8.01,11.02,8]nonadecan-3-yl) acetate
SMILESCOC1CC2C3(C)CCCC2(COC3O)C2C(OC(C)=O)CC3C(C)C(=O)C12C3O
InChIInChI=1S/C23H34O7/c1-11-13-8-14(30-12(2)24)17-22-7-5-6-21(3,20(27)29-10-22)15(22)9-16(28-4)23(17,18(11)25)19(13)26/h11,13-17,19-20,26-27H,5-10H2,1-4H3
InChIKeySXUOWUHHDDYAQG-UHFFFAOYSA-N
XLogP1.68
TPSA102.29 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.52
LogP ≤ 51.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze (13,19-dihydroxy-9-methoxy-6,12-dimethyl-7-oxo-14-oxapentacyclo[10.3.3.15,8.01,11.02,8]nonadecan-3-yl) acetate with MolForge

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Related Compounds

[(1S,2S,3S,5S,9S,11S,12R,19R)-19-hydroxy-9-methoxy-12-methyl-6-methylidene-7,13-dioxo-14-oxapentacyclo[10.3.3.15,8.01,11.02,8]nonadecan-3-yl] acetate
CID 71676407
[(1S,2R,4R,8R,9R,10R,11S,13R,14R,16R)-11-acetyloxy-2,16-dihydroxy-5,5,9,14-tetramethyl-15-oxo-8-tetracyclo[11.2.1.01,10.04,9]hexadecanyl] acetate
CID 97182302
[(1S,2R,4R,8R,9R,10R,11S,13R,14R,16S)-11-acetyloxy-2,16-dihydroxy-5,5,9,14-tetramethyl-15-oxo-8-tetracyclo[11.2.1.01,10.04,9]hexadecanyl] acetate
CID 7160241
(9,19-diacetyloxy-15-hydroxy-12-methyl-6-methylidene-7-oxo-14-oxapentacyclo[10.3.3.15,8.01,11.02,8]nonadecan-3-yl) acetate
CID 3883069
(3,16,18-triacetyloxy-6,12,12-trimethyl-7-oxo-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecan-15-yl) acetate
CID 4238832
[(1R,4aS,4bR,8aS,9R,10aS)-2-ethenyl-1,4b,8,8-tetramethyl-1,4,4a,5,6,7,8a,9,10,10a-decahydrophenanthren-9-yl] acetate
CID 102497675
[(1S,2S,3S,5S,6R,8S,9S,10S,11R)-9,10-dihydroxy-6-(methoxymethyl)-12,12-dimethyl-7-oxo-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecan-3-yl] acetate
CID 162994021
[(1R,2R,4R,9S,10S,11S,13S,16R)-9-(acetyloxymethyl)-11-hydroxy-2-methoxy-5,5-dimethyl-14-methylidene-15-oxo-16-tetracyclo[11.2.1.01,10.04,9]hexadecanyl] (2S)-2-aminobutanoate
CID 155513811
[(1S,8S,9S)-9,10-dihydroxy-12,12-dimethyl-6-methylidene-7-oxo-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecan-3-yl] acetate
CID 146159737
(1R,2R,4R,8R,9R,10R,11S,13R,14R,16R)-2,8,11,16-tetrahydroxy-5,5,9,14-tetramethyltetracyclo[11.2.1.01,10.04,9]hexadecan-15-one
CID 98101795
[(1R,2R,4R,9S,10S,11S,13S,16R)-9-(acetyloxymethyl)-11-hydroxy-2-methoxy-5,5-dimethyl-14-methylidene-15-oxo-16-tetracyclo[11.2.1.01,10.04,9]hexadecanyl] 5-aminopentanoate
CID 155525144
[(5R,6R,11R)-3,5,10,10-tetramethylspiro[5.5]undec-2-en-11-yl] acetate
CID 175902742

Frequently Asked Questions

What is the IUPAC name of (13,19-dihydroxy-9-methoxy-6,12-dimethyl-7-oxo-14-oxapentacyclo[10.3.3.15,8.01,11.02,8]nonadecan-3-yl) acetate?
The IUPAC name of (13,19-dihydroxy-9-methoxy-6,12-dimethyl-7-oxo-14-oxapentacyclo[10.3.3.15,8.01,11.02,8]nonadecan-3-yl) acetate (CID 5106979) is (13,19-dihydroxy-9-methoxy-6,12-dimethyl-7-oxo-14-oxapentacyclo[10.3.3.15,8.01,11.02,8]nonadecan-3-yl) acetate.
What is the SMILES notation for (13,19-dihydroxy-9-methoxy-6,12-dimethyl-7-oxo-14-oxapentacyclo[10.3.3.15,8.01,11.02,8]nonadecan-3-yl) acetate?
The canonical SMILES for (13,19-dihydroxy-9-methoxy-6,12-dimethyl-7-oxo-14-oxapentacyclo[10.3.3.15,8.01,11.02,8]nonadecan-3-yl) acetate is COC1CC2C3(C)CCCC2(COC3O)C2C(OC(C)=O)CC3C(C)C(=O)C12C3O.
What is the InChIKey of (13,19-dihydroxy-9-methoxy-6,12-dimethyl-7-oxo-14-oxapentacyclo[10.3.3.15,8.01,11.02,8]nonadecan-3-yl) acetate?
The InChIKey is SXUOWUHHDDYAQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H34O7/c1-11-13-8-14(30-12(2)24)17-22-7-5-6-21(3,20(27)29-10-22)15(22)9-16(28-4)23(17,18(11)25)19(13)26/h11,13-17,19-20,26-27H,5-10H2,1-4H3.
What are the key properties of (13,19-dihydroxy-9-methoxy-6,12-dimethyl-7-oxo-14-oxapentacyclo[10.3.3.15,8.01,11.02,8]nonadecan-3-yl) acetate?
(13,19-dihydroxy-9-methoxy-6,12-dimethyl-7-oxo-14-oxapentacyclo[10.3.3.15,8.01,11.02,8]nonadecan-3-yl) acetate has a molecular weight of 422.52 g/mol, XLogP of 1.68, 2 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (13,19-dihydroxy-9-methoxy-6,12-dimethyl-7-oxo-14-oxapentacyclo[10.3.3.15,8.01,11.02,8]nonadecan-3-yl) acetate is sourced from PubChem (CID 5106979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).