[(1S,2S,5S,6R,7R,9S,10S,18R)-5-acetyloxy-6-(acetyloxymethyl)-18-hydroxy-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] 2-methoxybenzoate

C37H41NO11 — CID 71559436

IUPAC[(1S,2S,5S,6R,7R,9S,10S,18R)-5-acetyloxy-6-(acetyloxymethyl)-18-hydroxy-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] 2-methoxybenzoate
SMILESCOc1ccccc1C(=O)O[C@H]1C[C@H]2[C@](C)(COC(C)=O)[C@@H](OC(C)=O)CC[C@]2(C)[C@H]2[C@@H](O)c3c(cc(-c4cccnc4)oc3=O)O[C@]12C
InChIInChI=1S/C37H41NO11/c1-20(39)45-19-36(4)27-17-29(48-33(42)23-11-7-8-12-24(23)44-6)37(5)32(35(27,3)14-13-28(36)46-21(2)40)31(41)30-26(49-37)16-25(47-34(30)43)22-10-9-15-38-18-22/h7-12,15-16,18,27-29,31-32,41H,13-14,17,19H2,1-6H3/t27-,28+,29+,31+,32-,35+,36+,37-/m1/s1
InChIKeyQJBFPVNQIJKOCC-ZRPSWOMSSA-N
MW675.73 g/mol
LogP5.06
Rot. Bonds7

About [(1S,2S,5S,6R,7R,9S,10S,18R)-5-acetyloxy-6-(acetyloxymethyl)-18-hydroxy-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] 2-methoxybenzoate

[(1S,2S,5S,6R,7R,9S,10S,18R)-5-acetyloxy-6-(acetyloxymethyl)-18-hydroxy-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] 2-methoxybenzoate (PubChem CID 71559436) has the molecular formula C37H41NO11 and a molecular weight of 675.73 g/mol. Its IUPAC name is [(1S,2S,5S,6R,7R,9S,10S,18R)-5-acetyloxy-6-(acetyloxymethyl)-18-hydroxy-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] 2-methoxybenzoate.

Molecular Properties

Compound Name[(1S,2S,5S,6R,7R,9S,10S,18R)-5-acetyloxy-6-(acetyloxymethyl)-18-hydroxy-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] 2-methoxybenzoate
PubChem CID71559436
Molecular FormulaC37H41NO11
Molecular Weight675.73 g/mol
Exact Mass675.27
IUPAC Name[(1S,2S,5S,6R,7R,9S,10S,18R)-5-acetyloxy-6-(acetyloxymethyl)-18-hydroxy-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] 2-methoxybenzoate
SMILESCOc1ccccc1C(=O)O[C@H]1C[C@H]2[C@](C)(COC(C)=O)[C@@H](OC(C)=O)CC[C@]2(C)[C@H]2[C@@H](O)c3c(cc(-c4cccnc4)oc3=O)O[C@]12C
InChIInChI=1S/C37H41NO11/c1-20(39)45-19-36(4)27-17-29(48-33(42)23-11-7-8-12-24(23)44-6)37(5)32(35(27,3)14-13-28(36)46-21(2)40)31(41)30-26(49-37)16-25(47-34(30)43)22-10-9-15-38-18-22/h7-12,15-16,18,27-29,31-32,41H,13-14,17,19H2,1-6H3/t27-,28+,29+,31+,32-,35+,36+,37-/m1/s1
InChIKeyQJBFPVNQIJKOCC-ZRPSWOMSSA-N
XLogP5.06
TPSA160.69 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds7
Heavy Atoms49
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500675.73
LogP ≤ 55.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze [(1S,2S,5S,6R,7R,9S,10S,18R)-5-acetyloxy-6-(acetyloxymethyl)-18-hydroxy-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] 2-methoxybenzoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1S,2S,5S,6R,7R,9S,10S,18R)-5-acetyloxy-6-(acetyloxymethyl)-18-hydroxy-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] 2-methoxybenzoate?
The IUPAC name of [(1S,2S,5S,6R,7R,9S,10S,18R)-5-acetyloxy-6-(acetyloxymethyl)-18-hydroxy-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] 2-methoxybenzoate (CID 71559436) is [(1S,2S,5S,6R,7R,9S,10S,18R)-5-acetyloxy-6-(acetyloxymethyl)-18-hydroxy-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] 2-methoxybenzoate.
What is the SMILES notation for [(1S,2S,5S,6R,7R,9S,10S,18R)-5-acetyloxy-6-(acetyloxymethyl)-18-hydroxy-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] 2-methoxybenzoate?
The canonical SMILES for [(1S,2S,5S,6R,7R,9S,10S,18R)-5-acetyloxy-6-(acetyloxymethyl)-18-hydroxy-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] 2-methoxybenzoate is COc1ccccc1C(=O)O[C@H]1C[C@H]2[C@](C)(COC(C)=O)[C@@H](OC(C)=O)CC[C@]2(C)[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-acetyloxy-6-(acetyloxymethyl)-18-hydroxy-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] 2-methoxybenzoate?
The InChIKey is QJBFPVNQIJKOCC-ZRPSWOMSSA-N. The full InChI is InChI=1S/C37H41NO11/c1-20(39)45-19-36(4)27-17-29(48-33(42)23-11-7-8-12-24(23)44-6)37(5)32(35(27,3)14-13-28(36)46-21(2)40)31(41)30-26(49-37)16-25(47-34(30)43)22-10-9-15-38-18-22/h7-12,15-16,18,27-29,31-32,41H,13-14,17,19H2,1-6H3/t27-,28+,29+,31+,32-,35+,36+,37-/m1/s1.
What are the key properties of [(1S,2S,5S,6R,7R,9S,10S,18R)-5-acetyloxy-6-(acetyloxymethyl)-18-hydroxy-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] 2-methoxybenzoate?
[(1S,2S,5S,6R,7R,9S,10S,18R)-5-acetyloxy-6-(acetyloxymethyl)-18-hydroxy-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] 2-methoxybenzoate has a molecular weight of 675.73 g/mol, XLogP of 5.06, 7 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2S,5S,6R,7R,9S,10S,18R)-5-acetyloxy-6-(acetyloxymethyl)-18-hydroxy-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] 2-methoxybenzoate is sourced from PubChem (CID 71559436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).