[(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] 4-ethylbenzoate

C37H43NO8 — CID 58370051

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] 4-ethylbenzoate

[(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] 4-ethylbenzoate (PubChem CID 58370051) has the molecular formula C37H43NO8 and a molecular weight of 629.75 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] 4-ethylbenzoate.

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] 4-ethylbenzoate
• PubChem CID: 58370051
• Molecular Formula: C37H43NO8
• Molecular Weight: 629.75 g/mol
• Exact Mass: 629.30
• 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] 4-ethylbenzoate
• SMILES: CCc1ccc(C(=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/C37H43NO8/c1-7-23-10-12-24(13-11-23)33(41)45-29-18-28-35(4,15-14-21(2)36(28,5)20-43-22(3)39)32-31(40)30-27(46-37(29,32)6)17-26(44-34(30)42)25-9-8-16-38-19-25/h8-13,16-17,19,21,28-29,31-32,40H,7,14-15,18,20H2,1-6H3/t21-,28?,29-,31?,32?,35-,36+,37+/m0/s1
• InChIKey: MCZDMIIOCSEFHS-DVVNYJATSA-N
• XLogP: 6.32
• TPSA: 125.16 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	629.75
LogP ≤ 5	6.32
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

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] 4-ethylbenzoate?

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] 4-ethylbenzoate (CID 58370051) 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] 4-ethylbenzoate.

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] 4-ethylbenzoate?

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] 4-ethylbenzoate is CCc1ccc(C(=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] 4-ethylbenzoate?

The InChIKey is MCZDMIIOCSEFHS-DVVNYJATSA-N. The full InChI is InChI=1S/C37H43NO8/c1-7-23-10-12-24(13-11-23)33(41)45-29-18-28-35(4,15-14-21(2)36(28,5)20-43-22(3)39)32-31(40)30-27(46-37(29,32)6)17-26(44-34(30)42)25-9-8-16-38-19-25/h8-13,16-17,19,21,28-29,31-32,40H,7,14-15,18,20H2,1-6H3/t21-,28?,29-,31?,32?,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] 4-ethylbenzoate?

[(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] 4-ethylbenzoate has a molecular weight of 629.75 g/mol, XLogP of 6.32, 6 rotatable bonds, 1 hydrogen bond donors, and 9 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] 4-ethylbenzoate is sourced from PubChem (CID 58370051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).