[(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] 3-bromobenzoate

C35H38BrNO8 — CID 58370015

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] 3-bromobenzoate

[(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] 3-bromobenzoate (PubChem CID 58370015) has the molecular formula C35H38BrNO8 and a molecular weight of 680.59 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] 3-bromobenzoate.

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] 3-bromobenzoate
• PubChem CID: 58370015
• Molecular Formula: C35H38BrNO8
• Molecular Weight: 680.59 g/mol
• Exact Mass: 679.18
• 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] 3-bromobenzoate
• SMILES: CC(=O)OC[C@@]1(C)C2C[C@H](OC(=O)c3cccc(Br)c3)[C@@]3(C)Oc4cc(-c5cccnc5)oc(=O)c4C(O)C3[C@@]2(C)CC[C@@H]1C
• InChI: InChI=1S/C35H38BrNO8/c1-19-11-12-33(3)26(34(19,4)18-42-20(2)38)16-27(44-31(40)21-8-6-10-23(36)14-21)35(5)30(33)29(39)28-25(45-35)15-24(43-32(28)41)22-9-7-13-37-17-22/h6-10,13-15,17,19,26-27,29-30,39H,11-12,16,18H2,1-5H3/t19-,26?,27-,29?,30?,33-,34+,35+/m0/s1
• InChIKey: MPMRHXVFZMZBFF-NIUBZSEHSA-N
• XLogP: 6.52
• TPSA: 125.16 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	680.59
LogP ≤ 5	6.52
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] 3-bromobenzoate?

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] 3-bromobenzoate (CID 58370015) 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] 3-bromobenzoate.

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] 3-bromobenzoate?

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] 3-bromobenzoate is CC(=O)OC[C@@]1(C)C2C[C@H](OC(=O)c3cccc(Br)c3)[C@@]3(C)Oc4cc(-c5cccnc5)oc(=O)c4C(O)C3[C@@]2(C)CC[C@@H]1C.

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] 3-bromobenzoate?

The InChIKey is MPMRHXVFZMZBFF-NIUBZSEHSA-N. The full InChI is InChI=1S/C35H38BrNO8/c1-19-11-12-33(3)26(34(19,4)18-42-20(2)38)16-27(44-31(40)21-8-6-10-23(36)14-21)35(5)30(33)29(39)28-25(45-35)15-24(43-32(28)41)22-9-7-13-37-17-22/h6-10,13-15,17,19,26-27,29-30,39H,11-12,16,18H2,1-5H3/t19-,26?,27-,29?,30?,33-,34+,35+/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] 3-bromobenzoate?

[(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] 3-bromobenzoate has a molecular weight of 680.59 g/mol, XLogP of 6.52, 5 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] 3-bromobenzoate is sourced from PubChem (CID 58370015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).