[(1S,2S,5S,6R,7R,9S,10S,18R)-5,18-dihydroxy-6-(hydroxymethyl)-2,6,10-trimethyl-16-oxo-14-pyridin-3-yl-11,15-dioxatetracyclo[8.8.0.02,7.012,17]octadeca-12(17),13-dien-9-yl] acetate

C27H33NO8 — CID 10649029

IUPAC[(1S,2S,5S,6R,7R,9S,10S,18R)-5,18-dihydroxy-6-(hydroxymethyl)-2,6,10-trimethyl-16-oxo-14-pyridin-3-yl-11,15-dioxatetracyclo[8.8.0.02,7.012,17]octadeca-12(17),13-dien-9-yl] acetate
SMILESCC(=O)O[C@H]1C[C@@H]2[C@](C)(CC[C@H](O)[C@@]2(C)CO)[C@H]2[C@@H](O)c3c(cc(-c4cccnc4)oc3=O)O[C@]12C
InChIInChI=1S/C27H33NO8/c1-14(30)34-20-11-18-25(2,8-7-19(31)26(18,3)13-29)23-22(32)21-17(36-27(20,23)4)10-16(35-24(21)33)15-6-5-9-28-12-15/h5-6,9-10,12,18-20,22-23,29,31-32H,7-8,11,13H2,1-4H3/t18-,19+,20+,22+,23-,25+,26+,27-/m1/s1
InChIKeyVEVRHRCWDFOGJW-ODHUSUJMSA-N
MW499.56 g/mol
LogP2.61
Rot. Bonds3

About [(1S,2S,5S,6R,7R,9S,10S,18R)-5,18-dihydroxy-6-(hydroxymethyl)-2,6,10-trimethyl-16-oxo-14-pyridin-3-yl-11,15-dioxatetracyclo[8.8.0.02,7.012,17]octadeca-12(17),13-dien-9-yl] acetate

[(1S,2S,5S,6R,7R,9S,10S,18R)-5,18-dihydroxy-6-(hydroxymethyl)-2,6,10-trimethyl-16-oxo-14-pyridin-3-yl-11,15-dioxatetracyclo[8.8.0.02,7.012,17]octadeca-12(17),13-dien-9-yl] acetate (PubChem CID 10649029) has the molecular formula C27H33NO8 and a molecular weight of 499.56 g/mol. Its IUPAC name is [(1S,2S,5S,6R,7R,9S,10S,18R)-5,18-dihydroxy-6-(hydroxymethyl)-2,6,10-trimethyl-16-oxo-14-pyridin-3-yl-11,15-dioxatetracyclo[8.8.0.02,7.012,17]octadeca-12(17),13-dien-9-yl] acetate.

Molecular Properties

Compound Name[(1S,2S,5S,6R,7R,9S,10S,18R)-5,18-dihydroxy-6-(hydroxymethyl)-2,6,10-trimethyl-16-oxo-14-pyridin-3-yl-11,15-dioxatetracyclo[8.8.0.02,7.012,17]octadeca-12(17),13-dien-9-yl] acetate
PubChem CID10649029
Molecular FormulaC27H33NO8
Molecular Weight499.56 g/mol
Exact Mass499.22
IUPAC Name[(1S,2S,5S,6R,7R,9S,10S,18R)-5,18-dihydroxy-6-(hydroxymethyl)-2,6,10-trimethyl-16-oxo-14-pyridin-3-yl-11,15-dioxatetracyclo[8.8.0.02,7.012,17]octadeca-12(17),13-dien-9-yl] acetate
SMILESCC(=O)O[C@H]1C[C@@H]2[C@](C)(CC[C@H](O)[C@@]2(C)CO)[C@H]2[C@@H](O)c3c(cc(-c4cccnc4)oc3=O)O[C@]12C
InChIInChI=1S/C27H33NO8/c1-14(30)34-20-11-18-25(2,8-7-19(31)26(18,3)13-29)23-22(32)21-17(36-27(20,23)4)10-16(35-24(21)33)15-6-5-9-28-12-15/h5-6,9-10,12,18-20,22-23,29,31-32H,7-8,11,13H2,1-4H3/t18-,19+,20+,22+,23-,25+,26+,27-/m1/s1
InChIKeyVEVRHRCWDFOGJW-ODHUSUJMSA-N
XLogP2.61
TPSA139.32 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.56
LogP ≤ 52.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze [(1S,2S,5S,6R,7R,9S,10S,18R)-5,18-dihydroxy-6-(hydroxymethyl)-2,6,10-trimethyl-16-oxo-14-pyridin-3-yl-11,15-dioxatetracyclo[8.8.0.02,7.012,17]octadeca-12(17),13-dien-9-yl] acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1S,2S,5S,6R,7R,9S,10S,18R)-5,18-dihydroxy-6-(hydroxymethyl)-2,6,10-trimethyl-16-oxo-14-pyridin-3-yl-11,15-dioxatetracyclo[8.8.0.02,7.012,17]octadeca-12(17),13-dien-9-yl] acetate?
The IUPAC name of [(1S,2S,5S,6R,7R,9S,10S,18R)-5,18-dihydroxy-6-(hydroxymethyl)-2,6,10-trimethyl-16-oxo-14-pyridin-3-yl-11,15-dioxatetracyclo[8.8.0.02,7.012,17]octadeca-12(17),13-dien-9-yl] acetate (CID 10649029) is [(1S,2S,5S,6R,7R,9S,10S,18R)-5,18-dihydroxy-6-(hydroxymethyl)-2,6,10-trimethyl-16-oxo-14-pyridin-3-yl-11,15-dioxatetracyclo[8.8.0.02,7.012,17]octadeca-12(17),13-dien-9-yl] acetate.
What is the SMILES notation for [(1S,2S,5S,6R,7R,9S,10S,18R)-5,18-dihydroxy-6-(hydroxymethyl)-2,6,10-trimethyl-16-oxo-14-pyridin-3-yl-11,15-dioxatetracyclo[8.8.0.02,7.012,17]octadeca-12(17),13-dien-9-yl] acetate?
The canonical SMILES for [(1S,2S,5S,6R,7R,9S,10S,18R)-5,18-dihydroxy-6-(hydroxymethyl)-2,6,10-trimethyl-16-oxo-14-pyridin-3-yl-11,15-dioxatetracyclo[8.8.0.02,7.012,17]octadeca-12(17),13-dien-9-yl] acetate is CC(=O)O[C@H]1C[C@@H]2[C@](C)(CC[C@H](O)[C@@]2(C)CO)[C@H]2[C@@H](O)c3c(cc(-c4cccnc4)oc3=O)O[C@]12C.
What is the InChIKey of [(1S,2S,5S,6R,7R,9S,10S,18R)-5,18-dihydroxy-6-(hydroxymethyl)-2,6,10-trimethyl-16-oxo-14-pyridin-3-yl-11,15-dioxatetracyclo[8.8.0.02,7.012,17]octadeca-12(17),13-dien-9-yl] acetate?
The InChIKey is VEVRHRCWDFOGJW-ODHUSUJMSA-N. The full InChI is InChI=1S/C27H33NO8/c1-14(30)34-20-11-18-25(2,8-7-19(31)26(18,3)13-29)23-22(32)21-17(36-27(20,23)4)10-16(35-24(21)33)15-6-5-9-28-12-15/h5-6,9-10,12,18-20,22-23,29,31-32H,7-8,11,13H2,1-4H3/t18-,19+,20+,22+,23-,25+,26+,27-/m1/s1.
What are the key properties of [(1S,2S,5S,6R,7R,9S,10S,18R)-5,18-dihydroxy-6-(hydroxymethyl)-2,6,10-trimethyl-16-oxo-14-pyridin-3-yl-11,15-dioxatetracyclo[8.8.0.02,7.012,17]octadeca-12(17),13-dien-9-yl] acetate?
[(1S,2S,5S,6R,7R,9S,10S,18R)-5,18-dihydroxy-6-(hydroxymethyl)-2,6,10-trimethyl-16-oxo-14-pyridin-3-yl-11,15-dioxatetracyclo[8.8.0.02,7.012,17]octadeca-12(17),13-dien-9-yl] acetate has a molecular weight of 499.56 g/mol, XLogP of 2.61, 3 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2S,5S,6R,7R,9S,10S,18R)-5,18-dihydroxy-6-(hydroxymethyl)-2,6,10-trimethyl-16-oxo-14-pyridin-3-yl-11,15-dioxatetracyclo[8.8.0.02,7.012,17]octadeca-12(17),13-dien-9-yl] acetate is sourced from PubChem (CID 10649029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).