[(2S,5S,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-hydroxybenzoate;[(2S,5S,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-tri(propan-2-yl)silyloxybenzoate

C79H98N2O18Si — CID 123448551

About [(2S,5S,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-hydroxybenzoate;[(2S,5S,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-tri(propan-2-yl)silyloxybenzoate

[(2S,5S,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-hydroxybenzoate;[(2S,5S,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-tri(propan-2-yl)silyloxybenzoate (PubChem CID 123448551) has the molecular formula C79H98N2O18Si and a molecular weight of 1391.73 g/mol. Its IUPAC name is [(2S,5S,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-hydroxybenzoate;[(2S,5S,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-tri(propan-2-yl)silyloxybenzoate.

Molecular Properties

• Compound Name: [(2S,5S,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-hydroxybenzoate;[(2S,5S,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-tri(propan-2-yl)silyloxybenzoate
• PubChem CID: 123448551
• Molecular Formula: C79H98N2O18Si
• Molecular Weight: 1391.73 g/mol
• Exact Mass: 1390.66
• IUPAC Name: [(2S,5S,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-hydroxybenzoate;[(2S,5S,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-tri(propan-2-yl)silyloxybenzoate
• SMILES: CC(=O)OCC1(C)C2C[C@H](OC(=O)c3ccc(O)cc3)[C@@]3(C)Oc4cc(-c5cccnc5)oc(=O)c4C(O)C3[C@@]2(C)CC[C@@H]1C.CC(=O)OCC1(C)C2C[C@H](OC(=O)c3ccc(O[Si](C(C)C)(C(C)C)C(C)C)cc3)[C@@]3(C)Oc4cc(-c5cccnc5)oc(=O)c4C(O)C3[C@@]2(C)CC[C@@H]1C
• InChI: InChI=1S/C44H59NO9Si.C35H39NO9/c1-25(2)55(26(3)4,27(5)6)54-32-16-14-30(15-17-32)40(48)52-36-22-35-42(9,19-18-28(7)43(35,10)24-50-29(8)46)39-38(47)37-34(53-44(36,39)11)21-33(51-41(37)49)31-13-12-20-45-23-31;1-19-12-13-33(3)26(34(19,4)18-42-20(2)37)16-27(44-31(40)21-8-10-23(38)11-9-21)35(5)30(33)29(39)28-25(45-35)15-24(43-32(28)41)22-7-6-14-36-17-22/h12-17,20-21,23,25-28,35-36,38-39,47H,18-19,22,24H2,1-11H3;6-11,14-15,17,19,26-27,29-30,38-39H,12-13,16,18H2,1-5H3/t28-,35?,36-,38?,39?,42-,43?,44+;19-,26?,27-,29?,30?,33-,34?,35+/m00/s1
• InChIKey: HJIRDDQQIQIMOB-LNAPZADRSA-N
• XLogP: 14.77
• TPSA: 279.78 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 20
• Rotatable Bonds: 15
• Heavy Atoms: 100
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1391.73
LogP ≤ 5	14.77
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(2S,5S,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-hydroxybenzoate;[(2S,5S,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-tri(propan-2-yl)silyloxybenzoate?

The IUPAC name of [(2S,5S,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-hydroxybenzoate;[(2S,5S,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-tri(propan-2-yl)silyloxybenzoate (CID 123448551) is [(2S,5S,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-hydroxybenzoate;[(2S,5S,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-tri(propan-2-yl)silyloxybenzoate.

What is the SMILES notation for [(2S,5S,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-hydroxybenzoate;[(2S,5S,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-tri(propan-2-yl)silyloxybenzoate?

The canonical SMILES for [(2S,5S,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-hydroxybenzoate;[(2S,5S,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-tri(propan-2-yl)silyloxybenzoate is CC(=O)OCC1(C)C2C[C@H](OC(=O)c3ccc(O)cc3)[C@@]3(C)Oc4cc(-c5cccnc5)oc(=O)c4C(O)C3[C@@]2(C)CC[C@@H]1C.CC(=O)OCC1(C)C2C[C@H](OC(=O)c3ccc(O[Si](C(C)C)(C(C)C)C(C)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,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-hydroxybenzoate;[(2S,5S,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-tri(propan-2-yl)silyloxybenzoate?

The InChIKey is HJIRDDQQIQIMOB-LNAPZADRSA-N. The full InChI is InChI=1S/C44H59NO9Si.C35H39NO9/c1-25(2)55(26(3)4,27(5)6)54-32-16-14-30(15-17-32)40(48)52-36-22-35-42(9,19-18-28(7)43(35,10)24-50-29(8)46)39-38(47)37-34(53-44(36,39)11)21-33(51-41(37)49)31-13-12-20-45-23-31;1-19-12-13-33(3)26(34(19,4)18-42-20(2)37)16-27(44-31(40)21-8-10-23(38)11-9-21)35(5)30(33)29(39)28-25(45-35)15-24(43-32(28)41)22-7-6-14-36-17-22/h12-17,20-21,23,25-28,35-36,38-39,47H,18-19,22,24H2,1-11H3;6-11,14-15,17,19,26-27,29-30,38-39H,12-13,16,18H2,1-5H3/t28-,35?,36-,38?,39?,42-,43?,44+;19-,26?,27-,29?,30?,33-,34?,35+/m00/s1.

What are the key properties of [(2S,5S,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-hydroxybenzoate;[(2S,5S,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-tri(propan-2-yl)silyloxybenzoate?

[(2S,5S,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-hydroxybenzoate;[(2S,5S,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-tri(propan-2-yl)silyloxybenzoate has a molecular weight of 1391.73 g/mol, XLogP of 14.77, 15 rotatable bonds, 3 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S,5S,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-hydroxybenzoate;[(2S,5S,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-tri(propan-2-yl)silyloxybenzoate is sourced from PubChem (CID 123448551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).