(18-hydroxy-2,6,10-trimethyl-16-oxo-5-propanoyloxy-14-pyridin-3-yl-11,15-dioxatetracyclo[8.8.0.02,7.012,17]octadeca-12(17),13-dien-6-yl)methyl propanoate

C31H39NO8 — CID 85201835

IUPAC(18-hydroxy-2,6,10-trimethyl-16-oxo-5-propanoyloxy-14-pyridin-3-yl-11,15-dioxatetracyclo[8.8.0.02,7.012,17]octadeca-12(17),13-dien-6-yl)methyl propanoate
SMILESCCC(=O)OCC1(C)C(OC(=O)CC)CCC2(C)C3C(O)c4c(cc(-c5cccnc5)oc4=O)OC3(C)CCC12
InChIInChI=1S/C31H39NO8/c1-6-23(33)37-17-30(4)21-10-13-31(5)27(29(21,3)12-11-22(30)39-24(34)7-2)26(35)25-20(40-31)15-19(38-28(25)36)18-9-8-14-32-16-18/h8-9,14-16,21-22,26-27,35H,6-7,10-13,17H2,1-5H3
InChIKeyJXQHKJNUBWQYRK-UHFFFAOYSA-N
MW553.65 g/mol
LogP4.99
Rot. Bonds6

About (18-hydroxy-2,6,10-trimethyl-16-oxo-5-propanoyloxy-14-pyridin-3-yl-11,15-dioxatetracyclo[8.8.0.02,7.012,17]octadeca-12(17),13-dien-6-yl)methyl propanoate

(18-hydroxy-2,6,10-trimethyl-16-oxo-5-propanoyloxy-14-pyridin-3-yl-11,15-dioxatetracyclo[8.8.0.02,7.012,17]octadeca-12(17),13-dien-6-yl)methyl propanoate (PubChem CID 85201835) has the molecular formula C31H39NO8 and a molecular weight of 553.65 g/mol. Its IUPAC name is (18-hydroxy-2,6,10-trimethyl-16-oxo-5-propanoyloxy-14-pyridin-3-yl-11,15-dioxatetracyclo[8.8.0.02,7.012,17]octadeca-12(17),13-dien-6-yl)methyl propanoate.

Molecular Properties

Compound Name(18-hydroxy-2,6,10-trimethyl-16-oxo-5-propanoyloxy-14-pyridin-3-yl-11,15-dioxatetracyclo[8.8.0.02,7.012,17]octadeca-12(17),13-dien-6-yl)methyl propanoate
PubChem CID85201835
Molecular FormulaC31H39NO8
Molecular Weight553.65 g/mol
Exact Mass553.27
IUPAC Name(18-hydroxy-2,6,10-trimethyl-16-oxo-5-propanoyloxy-14-pyridin-3-yl-11,15-dioxatetracyclo[8.8.0.02,7.012,17]octadeca-12(17),13-dien-6-yl)methyl propanoate
SMILESCCC(=O)OCC1(C)C(OC(=O)CC)CCC2(C)C3C(O)c4c(cc(-c5cccnc5)oc4=O)OC3(C)CCC12
InChIInChI=1S/C31H39NO8/c1-6-23(33)37-17-30(4)21-10-13-31(5)27(29(21,3)12-11-22(30)39-24(34)7-2)26(35)25-20(40-31)15-19(38-28(25)36)18-9-8-14-32-16-18/h8-9,14-16,21-22,26-27,35H,6-7,10-13,17H2,1-5H3
InChIKeyJXQHKJNUBWQYRK-UHFFFAOYSA-N
XLogP4.99
TPSA125.16 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500553.65
LogP ≤ 54.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze (18-hydroxy-2,6,10-trimethyl-16-oxo-5-propanoyloxy-14-pyridin-3-yl-11,15-dioxatetracyclo[8.8.0.02,7.012,17]octadeca-12(17),13-dien-6-yl)methyl propanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of (18-hydroxy-2,6,10-trimethyl-16-oxo-5-propanoyloxy-14-pyridin-3-yl-11,15-dioxatetracyclo[8.8.0.02,7.012,17]octadeca-12(17),13-dien-6-yl)methyl propanoate?
The IUPAC name of (18-hydroxy-2,6,10-trimethyl-16-oxo-5-propanoyloxy-14-pyridin-3-yl-11,15-dioxatetracyclo[8.8.0.02,7.012,17]octadeca-12(17),13-dien-6-yl)methyl propanoate (CID 85201835) is (18-hydroxy-2,6,10-trimethyl-16-oxo-5-propanoyloxy-14-pyridin-3-yl-11,15-dioxatetracyclo[8.8.0.02,7.012,17]octadeca-12(17),13-dien-6-yl)methyl propanoate.
What is the SMILES notation for (18-hydroxy-2,6,10-trimethyl-16-oxo-5-propanoyloxy-14-pyridin-3-yl-11,15-dioxatetracyclo[8.8.0.02,7.012,17]octadeca-12(17),13-dien-6-yl)methyl propanoate?
The canonical SMILES for (18-hydroxy-2,6,10-trimethyl-16-oxo-5-propanoyloxy-14-pyridin-3-yl-11,15-dioxatetracyclo[8.8.0.02,7.012,17]octadeca-12(17),13-dien-6-yl)methyl propanoate is CCC(=O)OCC1(C)C(OC(=O)CC)CCC2(C)C3C(O)c4c(cc(-c5cccnc5)oc4=O)OC3(C)CCC12.
What is the InChIKey of (18-hydroxy-2,6,10-trimethyl-16-oxo-5-propanoyloxy-14-pyridin-3-yl-11,15-dioxatetracyclo[8.8.0.02,7.012,17]octadeca-12(17),13-dien-6-yl)methyl propanoate?
The InChIKey is JXQHKJNUBWQYRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H39NO8/c1-6-23(33)37-17-30(4)21-10-13-31(5)27(29(21,3)12-11-22(30)39-24(34)7-2)26(35)25-20(40-31)15-19(38-28(25)36)18-9-8-14-32-16-18/h8-9,14-16,21-22,26-27,35H,6-7,10-13,17H2,1-5H3.
What are the key properties of (18-hydroxy-2,6,10-trimethyl-16-oxo-5-propanoyloxy-14-pyridin-3-yl-11,15-dioxatetracyclo[8.8.0.02,7.012,17]octadeca-12(17),13-dien-6-yl)methyl propanoate?
(18-hydroxy-2,6,10-trimethyl-16-oxo-5-propanoyloxy-14-pyridin-3-yl-11,15-dioxatetracyclo[8.8.0.02,7.012,17]octadeca-12(17),13-dien-6-yl)methyl propanoate has a molecular weight of 553.65 g/mol, XLogP of 4.99, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (18-hydroxy-2,6,10-trimethyl-16-oxo-5-propanoyloxy-14-pyridin-3-yl-11,15-dioxatetracyclo[8.8.0.02,7.012,17]octadeca-12(17),13-dien-6-yl)methyl propanoate is sourced from PubChem (CID 85201835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).