[(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-methylbenzoate

C36H41NO8 — CID 58370023

IUPAC[(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-methylbenzoate
SMILESCC(=O)OC[C@@]1(C)C2C[C@H](OC(=O)c3ccc(C)cc3)[C@@]3(C)Oc4cc(-c5cccnc5)oc(=O)c4C(O)C3[C@@]2(C)CC[C@@H]1C
InChIInChI=1S/C36H41NO8/c1-20-9-11-23(12-10-20)32(40)44-28-17-27-34(4,14-13-21(2)35(27,5)19-42-22(3)38)31-30(39)29-26(45-36(28,31)6)16-25(43-33(29)41)24-8-7-15-37-18-24/h7-12,15-16,18,21,27-28,30-31,39H,13-14,17,19H2,1-6H3/t21-,27?,28-,30?,31?,34-,35+,36+/m0/s1
InChIKeyXBCAHPCZYSRIDD-UDJBGRGUSA-N
MW615.72 g/mol
LogP6.06
Rot. Bonds5

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-methylbenzoate

[(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-methylbenzoate (PubChem CID 58370023) has the molecular formula C36H41NO8 and a molecular weight of 615.72 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-methylbenzoate.

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-methylbenzoate
PubChem CID58370023
Molecular FormulaC36H41NO8
Molecular Weight615.72 g/mol
Exact Mass615.28
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-methylbenzoate
SMILESCC(=O)OC[C@@]1(C)C2C[C@H](OC(=O)c3ccc(C)cc3)[C@@]3(C)Oc4cc(-c5cccnc5)oc(=O)c4C(O)C3[C@@]2(C)CC[C@@H]1C
InChIInChI=1S/C36H41NO8/c1-20-9-11-23(12-10-20)32(40)44-28-17-27-34(4,14-13-21(2)35(27,5)19-42-22(3)38)31-30(39)29-26(45-36(28,31)6)16-25(43-33(29)41)24-8-7-15-37-18-24/h7-12,15-16,18,21,27-28,30-31,39H,13-14,17,19H2,1-6H3/t21-,27?,28-,30?,31?,34-,35+,36+/m0/s1
InChIKeyXBCAHPCZYSRIDD-UDJBGRGUSA-N
XLogP6.06
TPSA125.16 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500615.72
LogP ≤ 56.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze [(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-methylbenzoate with MolForge

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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-methylbenzoate?
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-methylbenzoate (CID 58370023) 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-methylbenzoate.
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-methylbenzoate?
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-methylbenzoate is CC(=O)OC[C@@]1(C)C2C[C@H](OC(=O)c3ccc(C)cc3)[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] 4-methylbenzoate?
The InChIKey is XBCAHPCZYSRIDD-UDJBGRGUSA-N. The full InChI is InChI=1S/C36H41NO8/c1-20-9-11-23(12-10-20)32(40)44-28-17-27-34(4,14-13-21(2)35(27,5)19-42-22(3)38)31-30(39)29-26(45-36(28,31)6)16-25(43-33(29)41)24-8-7-15-37-18-24/h7-12,15-16,18,21,27-28,30-31,39H,13-14,17,19H2,1-6H3/t21-,27?,28-,30?,31?,34-,35+,36+/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-methylbenzoate?
[(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-methylbenzoate has a molecular weight of 615.72 g/mol, XLogP of 6.06, 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] 4-methylbenzoate is sourced from PubChem (CID 58370023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).