[(2S,5S,6R,9S,10S,18R)-6-(acetyloxymethyl)-18-hydroxy-2,5,6,10-tetramethyl-16-oxo-14-pyridin-3-yl-11,15-dioxatetracyclo[8.8.0.02,7.012,17]octadeca-12(17),13-dien-9-yl] 2-(4-methoxyphenyl)acetate

C37H43NO9 — CID 58370054

About [(2S,5S,6R,9S,10S,18R)-6-(acetyloxymethyl)-18-hydroxy-2,5,6,10-tetramethyl-16-oxo-14-pyridin-3-yl-11,15-dioxatetracyclo[8.8.0.02,7.012,17]octadeca-12(17),13-dien-9-yl] 2-(4-methoxyphenyl)acetate

[(2S,5S,6R,9S,10S,18R)-6-(acetyloxymethyl)-18-hydroxy-2,5,6,10-tetramethyl-16-oxo-14-pyridin-3-yl-11,15-dioxatetracyclo[8.8.0.02,7.012,17]octadeca-12(17),13-dien-9-yl] 2-(4-methoxyphenyl)acetate (PubChem CID 58370054) has the molecular formula C37H43NO9 and a molecular weight of 645.75 g/mol. Its IUPAC name is [(2S,5S,6R,9S,10S,18R)-6-(acetyloxymethyl)-18-hydroxy-2,5,6,10-tetramethyl-16-oxo-14-pyridin-3-yl-11,15-dioxatetracyclo[8.8.0.02,7.012,17]octadeca-12(17),13-dien-9-yl] 2-(4-methoxyphenyl)acetate.

Molecular Properties

• Compound Name: [(2S,5S,6R,9S,10S,18R)-6-(acetyloxymethyl)-18-hydroxy-2,5,6,10-tetramethyl-16-oxo-14-pyridin-3-yl-11,15-dioxatetracyclo[8.8.0.02,7.012,17]octadeca-12(17),13-dien-9-yl] 2-(4-methoxyphenyl)acetate
• PubChem CID: 58370054
• Molecular Formula: C37H43NO9
• Molecular Weight: 645.75 g/mol
• Exact Mass: 645.29
• IUPAC Name: [(2S,5S,6R,9S,10S,18R)-6-(acetyloxymethyl)-18-hydroxy-2,5,6,10-tetramethyl-16-oxo-14-pyridin-3-yl-11,15-dioxatetracyclo[8.8.0.02,7.012,17]octadeca-12(17),13-dien-9-yl] 2-(4-methoxyphenyl)acetate
• SMILES: COc1ccc(CC(=O)O[C@H]2CC3[C@](C)(CC[C@H](C)[C@@]3(C)COC(C)=O)C3C(O)c4c(cc(-c5cccnc5)oc4=O)O[C@@]32C)cc1
• InChI: InChI=1S/C37H43NO9/c1-21-13-14-35(3)28(36(21,4)20-44-22(2)39)18-29(46-30(40)16-23-9-11-25(43-6)12-10-23)37(5)33(35)32(41)31-27(47-37)17-26(45-34(31)42)24-8-7-15-38-19-24/h7-12,15,17,19,21,28-29,32-33,41H,13-14,16,18,20H2,1-6H3/t21-,28?,29-,32?,33?,35-,36+,37+/m0/s1
• InChIKey: QAHQHXHZDPUVCR-JFNGSGLESA-N
• XLogP: 5.69
• TPSA: 134.39 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	645.75
LogP ≤ 5	5.69
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of [(2S,5S,6R,9S,10S,18R)-6-(acetyloxymethyl)-18-hydroxy-2,5,6,10-tetramethyl-16-oxo-14-pyridin-3-yl-11,15-dioxatetracyclo[8.8.0.02,7.012,17]octadeca-12(17),13-dien-9-yl] 2-(4-methoxyphenyl)acetate?

The IUPAC name of [(2S,5S,6R,9S,10S,18R)-6-(acetyloxymethyl)-18-hydroxy-2,5,6,10-tetramethyl-16-oxo-14-pyridin-3-yl-11,15-dioxatetracyclo[8.8.0.02,7.012,17]octadeca-12(17),13-dien-9-yl] 2-(4-methoxyphenyl)acetate (CID 58370054) is [(2S,5S,6R,9S,10S,18R)-6-(acetyloxymethyl)-18-hydroxy-2,5,6,10-tetramethyl-16-oxo-14-pyridin-3-yl-11,15-dioxatetracyclo[8.8.0.02,7.012,17]octadeca-12(17),13-dien-9-yl] 2-(4-methoxyphenyl)acetate.

What is the SMILES notation for [(2S,5S,6R,9S,10S,18R)-6-(acetyloxymethyl)-18-hydroxy-2,5,6,10-tetramethyl-16-oxo-14-pyridin-3-yl-11,15-dioxatetracyclo[8.8.0.02,7.012,17]octadeca-12(17),13-dien-9-yl] 2-(4-methoxyphenyl)acetate?

The canonical SMILES for [(2S,5S,6R,9S,10S,18R)-6-(acetyloxymethyl)-18-hydroxy-2,5,6,10-tetramethyl-16-oxo-14-pyridin-3-yl-11,15-dioxatetracyclo[8.8.0.02,7.012,17]octadeca-12(17),13-dien-9-yl] 2-(4-methoxyphenyl)acetate is COc1ccc(CC(=O)O[C@H]2CC3[C@](C)(CC[C@H](C)[C@@]3(C)COC(C)=O)C3C(O)c4c(cc(-c5cccnc5)oc4=O)O[C@@]32C)cc1.

What is the InChIKey of [(2S,5S,6R,9S,10S,18R)-6-(acetyloxymethyl)-18-hydroxy-2,5,6,10-tetramethyl-16-oxo-14-pyridin-3-yl-11,15-dioxatetracyclo[8.8.0.02,7.012,17]octadeca-12(17),13-dien-9-yl] 2-(4-methoxyphenyl)acetate?

The InChIKey is QAHQHXHZDPUVCR-JFNGSGLESA-N. The full InChI is InChI=1S/C37H43NO9/c1-21-13-14-35(3)28(36(21,4)20-44-22(2)39)18-29(46-30(40)16-23-9-11-25(43-6)12-10-23)37(5)33(35)32(41)31-27(47-37)17-26(45-34(31)42)24-8-7-15-38-19-24/h7-12,15,17,19,21,28-29,32-33,41H,13-14,16,18,20H2,1-6H3/t21-,28?,29-,32?,33?,35-,36+,37+/m0/s1.

What are the key properties of [(2S,5S,6R,9S,10S,18R)-6-(acetyloxymethyl)-18-hydroxy-2,5,6,10-tetramethyl-16-oxo-14-pyridin-3-yl-11,15-dioxatetracyclo[8.8.0.02,7.012,17]octadeca-12(17),13-dien-9-yl] 2-(4-methoxyphenyl)acetate?

[(2S,5S,6R,9S,10S,18R)-6-(acetyloxymethyl)-18-hydroxy-2,5,6,10-tetramethyl-16-oxo-14-pyridin-3-yl-11,15-dioxatetracyclo[8.8.0.02,7.012,17]octadeca-12(17),13-dien-9-yl] 2-(4-methoxyphenyl)acetate has a molecular weight of 645.75 g/mol, XLogP of 5.69, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S,5S,6R,9S,10S,18R)-6-(acetyloxymethyl)-18-hydroxy-2,5,6,10-tetramethyl-16-oxo-14-pyridin-3-yl-11,15-dioxatetracyclo[8.8.0.02,7.012,17]octadeca-12(17),13-dien-9-yl] 2-(4-methoxyphenyl)acetate is sourced from PubChem (CID 58370054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).