(8,15-dihydroxy-13-methoxy-1-methyl-12,17-dioxo-14-oxapentacyclo[11.6.1.02,11.04,9.016,20]icosa-2,4,6,8,10,16(20)-hexaen-5-yl) hydrogen sulfate

C21H18O10S — CID 75309310

IUPAC(8,15-dihydroxy-13-methoxy-1-methyl-12,17-dioxo-14-oxapentacyclo[11.6.1.02,11.04,9.016,20]icosa-2,4,6,8,10,16(20)-hexaen-5-yl) hydrogen sulfate
SMILESCOC12OC(O)C3=C1C(C)(CCC3=O)c1cc3c(OS(=O)(=O)O)ccc(O)c3cc1C2=O
InChIInChI=1S/C21H18O10S/c1-20-6-5-14(23)16-17(20)21(29-2,30-19(16)25)18(24)11-7-9-10(8-12(11)20)15(4-3-13(9)22)31-32(26,27)28/h3-4,7-8,19,22,25H,5-6H2,1-2H3,(H,26,27,28)
InChIKeyVEGXLIPPUQZJQC-UHFFFAOYSA-N
MW462.43 g/mol
LogP1.53
Rot. Bonds3

About (8,15-dihydroxy-13-methoxy-1-methyl-12,17-dioxo-14-oxapentacyclo[11.6.1.02,11.04,9.016,20]icosa-2,4,6,8,10,16(20)-hexaen-5-yl) hydrogen sulfate

(8,15-dihydroxy-13-methoxy-1-methyl-12,17-dioxo-14-oxapentacyclo[11.6.1.02,11.04,9.016,20]icosa-2,4,6,8,10,16(20)-hexaen-5-yl) hydrogen sulfate (PubChem CID 75309310) has the molecular formula C21H18O10S and a molecular weight of 462.43 g/mol. Its IUPAC name is (8,15-dihydroxy-13-methoxy-1-methyl-12,17-dioxo-14-oxapentacyclo[11.6.1.02,11.04,9.016,20]icosa-2,4,6,8,10,16(20)-hexaen-5-yl) hydrogen sulfate.

Molecular Properties

Compound Name(8,15-dihydroxy-13-methoxy-1-methyl-12,17-dioxo-14-oxapentacyclo[11.6.1.02,11.04,9.016,20]icosa-2,4,6,8,10,16(20)-hexaen-5-yl) hydrogen sulfate
PubChem CID75309310
Molecular FormulaC21H18O10S
Molecular Weight462.43 g/mol
Exact Mass462.06
IUPAC Name(8,15-dihydroxy-13-methoxy-1-methyl-12,17-dioxo-14-oxapentacyclo[11.6.1.02,11.04,9.016,20]icosa-2,4,6,8,10,16(20)-hexaen-5-yl) hydrogen sulfate
SMILESCOC12OC(O)C3=C1C(C)(CCC3=O)c1cc3c(OS(=O)(=O)O)ccc(O)c3cc1C2=O
InChIInChI=1S/C21H18O10S/c1-20-6-5-14(23)16-17(20)21(29-2,30-19(16)25)18(24)11-7-9-10(8-12(11)20)15(4-3-13(9)22)31-32(26,27)28/h3-4,7-8,19,22,25H,5-6H2,1-2H3,(H,26,27,28)
InChIKeyVEGXLIPPUQZJQC-UHFFFAOYSA-N
XLogP1.53
TPSA156.66 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.43
LogP ≤ 51.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_misc_A(5)', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze (8,15-dihydroxy-13-methoxy-1-methyl-12,17-dioxo-14-oxapentacyclo[11.6.1.02,11.04,9.016,20]icosa-2,4,6,8,10,16(20)-hexaen-5-yl) hydrogen sulfate with MolForge

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Related Compounds

[(1S)-1-methyl-12-oxo-5-sulfooxy-14-oxapentacyclo[11.6.1.02,11.04,9.016,20]icosa-2,4,6,8,10,13(20),15-heptaen-8-yl] hydrogen sulfate
CID 162974637
5,8-dihydroxy-1-methyl-14-oxapentacyclo[11.6.1.02,11.04,9.016,20]icosa-2,4,6,8,10,13(20),15-heptaene-12,17-dione
CID 14215812
(1S)-5,8-dimethoxy-1-methyl-14-oxapentacyclo[11.6.1.02,11.04,9.016,20]icosa-2,4,6,8,10,13(20),15-heptaene-12,17-dione
CID 11100534
[2-hydroxy-5-(3,5,7-trihydroxy-6-methoxy-4-oxochromen-2-yl)phenyl] hydrogen sulfate
CID 131835076
(2-hydroxy-4-methylphenyl) hydrogen sulfate
CID 54104170
[5-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-6,7-dimethoxy-4-oxochromen-3-yl] hydrogen sulfate
CID 14630675
[(13S)-6-hydroxy-13-methyl-17-oxo-12,14,15,16-tetrahydro-11H-cyclopenta[a]phenanthren-3-yl] hydrogen sulfate
CID 68857622
(6,17-dihydroxy-13-methyl-11,12,14,15,16,17-hexahydrocyclopenta[a]phenanthren-3-yl) hydrogen sulfate
CID 54575173
[4-[3-(4-hydroxy-3-methoxyphenyl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-6-yl]-2-methoxyphenyl] hydrogen sulfate
CID 162817191
(2,5-dihydroxyphenyl) hydrogen sulfate
CID 172879978
(1S,5S,8R)-5,8-dihydroxy-1-methyl-14-oxapentacyclo[11.6.1.02,11.04,9.016,20]icosa-2(11),3,6,9,13(20),15-hexaene-12,17-dione
CID 162943331
[(2R,3R)-3,7-dihydroxy-2-(3-hydroxy-4-methoxyphenyl)-3,4-dihydro-2H-chromen-5-yl] hydrogen sulfate
CID 71579213

Frequently Asked Questions

What is the IUPAC name of (8,15-dihydroxy-13-methoxy-1-methyl-12,17-dioxo-14-oxapentacyclo[11.6.1.02,11.04,9.016,20]icosa-2,4,6,8,10,16(20)-hexaen-5-yl) hydrogen sulfate?
The IUPAC name of (8,15-dihydroxy-13-methoxy-1-methyl-12,17-dioxo-14-oxapentacyclo[11.6.1.02,11.04,9.016,20]icosa-2,4,6,8,10,16(20)-hexaen-5-yl) hydrogen sulfate (CID 75309310) is (8,15-dihydroxy-13-methoxy-1-methyl-12,17-dioxo-14-oxapentacyclo[11.6.1.02,11.04,9.016,20]icosa-2,4,6,8,10,16(20)-hexaen-5-yl) hydrogen sulfate.
What is the SMILES notation for (8,15-dihydroxy-13-methoxy-1-methyl-12,17-dioxo-14-oxapentacyclo[11.6.1.02,11.04,9.016,20]icosa-2,4,6,8,10,16(20)-hexaen-5-yl) hydrogen sulfate?
The canonical SMILES for (8,15-dihydroxy-13-methoxy-1-methyl-12,17-dioxo-14-oxapentacyclo[11.6.1.02,11.04,9.016,20]icosa-2,4,6,8,10,16(20)-hexaen-5-yl) hydrogen sulfate is COC12OC(O)C3=C1C(C)(CCC3=O)c1cc3c(OS(=O)(=O)O)ccc(O)c3cc1C2=O.
What is the InChIKey of (8,15-dihydroxy-13-methoxy-1-methyl-12,17-dioxo-14-oxapentacyclo[11.6.1.02,11.04,9.016,20]icosa-2,4,6,8,10,16(20)-hexaen-5-yl) hydrogen sulfate?
The InChIKey is VEGXLIPPUQZJQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18O10S/c1-20-6-5-14(23)16-17(20)21(29-2,30-19(16)25)18(24)11-7-9-10(8-12(11)20)15(4-3-13(9)22)31-32(26,27)28/h3-4,7-8,19,22,25H,5-6H2,1-2H3,(H,26,27,28).
What are the key properties of (8,15-dihydroxy-13-methoxy-1-methyl-12,17-dioxo-14-oxapentacyclo[11.6.1.02,11.04,9.016,20]icosa-2,4,6,8,10,16(20)-hexaen-5-yl) hydrogen sulfate?
(8,15-dihydroxy-13-methoxy-1-methyl-12,17-dioxo-14-oxapentacyclo[11.6.1.02,11.04,9.016,20]icosa-2,4,6,8,10,16(20)-hexaen-5-yl) hydrogen sulfate has a molecular weight of 462.43 g/mol, XLogP of 1.53, 3 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (8,15-dihydroxy-13-methoxy-1-methyl-12,17-dioxo-14-oxapentacyclo[11.6.1.02,11.04,9.016,20]icosa-2,4,6,8,10,16(20)-hexaen-5-yl) hydrogen sulfate is sourced from PubChem (CID 75309310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).