4-[(11,17-dihydroxy-3,4-dimethoxy-5-tricyclo[12.3.1.12,6]nonadeca-1(17),2,4,6(19),14(18),15-hexaenyl)oxy]-6-(hydroxymethyl)cyclohexane-1,2,3-triol

C28H38O9 — CID 162867791

IUPAC4-[(11,17-dihydroxy-3,4-dimethoxy-5-tricyclo[12.3.1.12,6]nonadeca-1(17),2,4,6(19),14(18),15-hexaenyl)oxy]-6-(hydroxymethyl)cyclohexane-1,2,3-triol
SMILESCOc1c2cc(c(OC3CC(CO)C(O)C(O)C3O)c1OC)CCCCC(O)CCc1ccc(O)c-2c1
InChIInChI=1S/C28H38O9/c1-35-27-20-12-16(5-3-4-6-18(30)9-7-15-8-10-21(31)19(20)11-15)26(28(27)36-2)37-22-13-17(14-29)23(32)25(34)24(22)33/h8,10-12,17-18,22-25,29-34H,3-7,9,13-14H2,1-2H3
InChIKeyZAWKVKLCNAKUFO-UHFFFAOYSA-N
MW518.60 g/mol
LogP1.94
Rot. Bonds5

About 4-[(11,17-dihydroxy-3,4-dimethoxy-5-tricyclo[12.3.1.12,6]nonadeca-1(17),2,4,6(19),14(18),15-hexaenyl)oxy]-6-(hydroxymethyl)cyclohexane-1,2,3-triol

4-[(11,17-dihydroxy-3,4-dimethoxy-5-tricyclo[12.3.1.12,6]nonadeca-1(17),2,4,6(19),14(18),15-hexaenyl)oxy]-6-(hydroxymethyl)cyclohexane-1,2,3-triol (PubChem CID 162867791) has the molecular formula C28H38O9 and a molecular weight of 518.60 g/mol. Its IUPAC name is 4-[(11,17-dihydroxy-3,4-dimethoxy-5-tricyclo[12.3.1.12,6]nonadeca-1(17),2,4,6(19),14(18),15-hexaenyl)oxy]-6-(hydroxymethyl)cyclohexane-1,2,3-triol.

Molecular Properties

Compound Name4-[(11,17-dihydroxy-3,4-dimethoxy-5-tricyclo[12.3.1.12,6]nonadeca-1(17),2,4,6(19),14(18),15-hexaenyl)oxy]-6-(hydroxymethyl)cyclohexane-1,2,3-triol
PubChem CID162867791
Molecular FormulaC28H38O9
Molecular Weight518.60 g/mol
Exact Mass518.25
IUPAC Name4-[(11,17-dihydroxy-3,4-dimethoxy-5-tricyclo[12.3.1.12,6]nonadeca-1(17),2,4,6(19),14(18),15-hexaenyl)oxy]-6-(hydroxymethyl)cyclohexane-1,2,3-triol
SMILESCOc1c2cc(c(OC3CC(CO)C(O)C(O)C3O)c1OC)CCCCC(O)CCc1ccc(O)c-2c1
InChIInChI=1S/C28H38O9/c1-35-27-20-12-16(5-3-4-6-18(30)9-7-15-8-10-21(31)19(20)11-15)26(28(27)36-2)37-22-13-17(14-29)23(32)25(34)24(22)33/h8,10-12,17-18,22-25,29-34H,3-7,9,13-14H2,1-2H3
InChIKeyZAWKVKLCNAKUFO-UHFFFAOYSA-N
XLogP1.94
TPSA149.07 Ų
H-Bond Donors6
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.60
LogP ≤ 51.94
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 109

Analyze 4-[(11,17-dihydroxy-3,4-dimethoxy-5-tricyclo[12.3.1.12,6]nonadeca-1(17),2,4,6(19),14(18),15-hexaenyl)oxy]-6-(hydroxymethyl)cyclohexane-1,2,3-triol with MolForge

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Related Compounds

15,16-dimethoxytricyclo[12.3.1.12,6]nonadeca-1(17),2,4,6(19),14(18),15-hexaene-3,9,17-triol
CID 45360038
(2R,3R,4S,5S,6R)-2-[(3,15-dihydroxy-16,17-dimethoxy-9-tricyclo[12.3.1.12,6]nonadeca-1(17),2,4,6(19),14(18),15-hexaenyl)oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 44715547
(2R,3S,4S,5R,6S)-2-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxymethyl]-6-[(17-hydroxy-3,4-dimethoxy-5-tricyclo[12.3.1.12,6]nonadeca-1(17),2,4,6(19),10,14(18),15-heptaenyl)oxy]oxane-3,4,5-triol
CID 163022783
(2S,3R,4R,5S,6R)-2-[[(2R,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxymethyl]-6-[(17-hydroxy-3,4-dimethoxy-5-tricyclo[12.3.1.12,6]nonadeca-1(17),2,4,6(19),11,14(18),15-heptaenyl)oxy]oxane-3,4,5-triol
CID 162963237
(2S,3R,4S,5R)-2-[[(9R)-3,15-dihydroxy-16,17-dimethoxy-9-tricyclo[12.3.1.12,6]nonadeca-1(17),2,4,6(19),14(18),15-hexaenyl]oxy]oxane-3,4,5-triol
CID 162968106
(12S)-3,12,15-trihydroxy-16,17-dimethoxytricyclo[12.3.1.12,6]nonadeca-1(17),2,4,6(19),14(18),15-hexaen-9-one
CID 162802441
(17-hydroxy-3,4-dimethoxy-11-oxo-5-tricyclo[12.3.1.12,6]nonadeca-1(17),2,4,6(19),14(18),15-hexaenyl) acetate
CID 146355388
17-hydroxy-5-methoxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxytricyclo[12.3.1.12,6]nonadeca-1(17),2,4,6(19),14(18),15-hexaen-9-one
CID 162814781
1-[2,6-dihydroxy-4-[(1R,2R,3S,4R,5R)-2,3,4-trihydroxy-5-(hydroxymethyl)cyclohexyl]oxyphenyl]-3-(4-hydroxy-3-methylphenyl)propan-1-one
CID 53260589
1-[2,6-dihydroxy-4-[(1R,2R,3S,4R,5R)-2,3,4-trihydroxy-5-(hydroxymethyl)cyclohexyl]oxyphenyl]-3-(4-methoxy-3-methylphenyl)propan-1-one
CID 53260591
4,17-dihydroxy-3-methoxytricyclo[12.3.1.12,6]nonadeca-1(17),2,4,6(19),14(18),15-hexaen-9-one
CID 10663889
(17-hydroxy-3,4-dimethoxy-5-tricyclo[12.3.1.12,6]nonadeca-1(17),2,4,6(19),10,14(18),15-heptaenyl) hexadecanoate
CID 123290776

Frequently Asked Questions

What is the IUPAC name of 4-[(11,17-dihydroxy-3,4-dimethoxy-5-tricyclo[12.3.1.12,6]nonadeca-1(17),2,4,6(19),14(18),15-hexaenyl)oxy]-6-(hydroxymethyl)cyclohexane-1,2,3-triol?
The IUPAC name of 4-[(11,17-dihydroxy-3,4-dimethoxy-5-tricyclo[12.3.1.12,6]nonadeca-1(17),2,4,6(19),14(18),15-hexaenyl)oxy]-6-(hydroxymethyl)cyclohexane-1,2,3-triol (CID 162867791) is 4-[(11,17-dihydroxy-3,4-dimethoxy-5-tricyclo[12.3.1.12,6]nonadeca-1(17),2,4,6(19),14(18),15-hexaenyl)oxy]-6-(hydroxymethyl)cyclohexane-1,2,3-triol.
What is the SMILES notation for 4-[(11,17-dihydroxy-3,4-dimethoxy-5-tricyclo[12.3.1.12,6]nonadeca-1(17),2,4,6(19),14(18),15-hexaenyl)oxy]-6-(hydroxymethyl)cyclohexane-1,2,3-triol?
The canonical SMILES for 4-[(11,17-dihydroxy-3,4-dimethoxy-5-tricyclo[12.3.1.12,6]nonadeca-1(17),2,4,6(19),14(18),15-hexaenyl)oxy]-6-(hydroxymethyl)cyclohexane-1,2,3-triol is COc1c2cc(c(OC3CC(CO)C(O)C(O)C3O)c1OC)CCCCC(O)CCc1ccc(O)c-2c1.
What is the InChIKey of 4-[(11,17-dihydroxy-3,4-dimethoxy-5-tricyclo[12.3.1.12,6]nonadeca-1(17),2,4,6(19),14(18),15-hexaenyl)oxy]-6-(hydroxymethyl)cyclohexane-1,2,3-triol?
The InChIKey is ZAWKVKLCNAKUFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H38O9/c1-35-27-20-12-16(5-3-4-6-18(30)9-7-15-8-10-21(31)19(20)11-15)26(28(27)36-2)37-22-13-17(14-29)23(32)25(34)24(22)33/h8,10-12,17-18,22-25,29-34H,3-7,9,13-14H2,1-2H3.
What are the key properties of 4-[(11,17-dihydroxy-3,4-dimethoxy-5-tricyclo[12.3.1.12,6]nonadeca-1(17),2,4,6(19),14(18),15-hexaenyl)oxy]-6-(hydroxymethyl)cyclohexane-1,2,3-triol?
4-[(11,17-dihydroxy-3,4-dimethoxy-5-tricyclo[12.3.1.12,6]nonadeca-1(17),2,4,6(19),14(18),15-hexaenyl)oxy]-6-(hydroxymethyl)cyclohexane-1,2,3-triol has a molecular weight of 518.60 g/mol, XLogP of 1.94, 5 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(11,17-dihydroxy-3,4-dimethoxy-5-tricyclo[12.3.1.12,6]nonadeca-1(17),2,4,6(19),14(18),15-hexaenyl)oxy]-6-(hydroxymethyl)cyclohexane-1,2,3-triol is sourced from PubChem (CID 162867791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).