methyl (7E,9Z,11S,12S,13S,14R,15R,16R,17S,18R,19R,20E)-2-acetyloxy-11,12,14,16,18,19,31-heptahydroxy-3,7,11,13,17,19,21,27-octamethyl-6,28-dioxo-23,25-dioxa-5-azatetracyclo[20.7.1.14,29.026,30]hentriaconta-1,3,7,9,20,22(30),26,29(31)-octaene-15-carboxylate

C40H51NO15 — CID 135564573

About methyl (7E,9Z,11S,12S,13S,14R,15R,16R,17S,18R,19R,20E)-2-acetyloxy-11,12,14,16,18,19,31-heptahydroxy-3,7,11,13,17,19,21,27-octamethyl-6,28-dioxo-23,25-dioxa-5-azatetracyclo[20.7.1.14,29.026,30]hentriaconta-1,3,7,9,20,22(30),26,29(31)-octaene-15-carboxylate

methyl (7E,9Z,11S,12S,13S,14R,15R,16R,17S,18R,19R,20E)-2-acetyloxy-11,12,14,16,18,19,31-heptahydroxy-3,7,11,13,17,19,21,27-octamethyl-6,28-dioxo-23,25-dioxa-5-azatetracyclo[20.7.1.14,29.026,30]hentriaconta-1,3,7,9,20,22(30),26,29(31)-octaene-15-carboxylate (PubChem CID 135564573) has the molecular formula C40H51NO15 and a molecular weight of 785.84 g/mol. Its IUPAC name is methyl (7E,9Z,11S,12S,13S,14R,15R,16R,17S,18R,19R,20E)-2-acetyloxy-11,12,14,16,18,19,31-heptahydroxy-3,7,11,13,17,19,21,27-octamethyl-6,28-dioxo-23,25-dioxa-5-azatetracyclo[20.7.1.14,29.026,30]hentriaconta-1,3,7,9,20,22(30),26,29(31)-octaene-15-carboxylate.

Molecular Properties

• Compound Name: methyl (7E,9Z,11S,12S,13S,14R,15R,16R,17S,18R,19R,20E)-2-acetyloxy-11,12,14,16,18,19,31-heptahydroxy-3,7,11,13,17,19,21,27-octamethyl-6,28-dioxo-23,25-dioxa-5-azatetracyclo[20.7.1.14,29.026,30]hentriaconta-1,3,7,9,20,22(30),26,29(31)-octaene-15-carboxylate
• PubChem CID: 135564573
• Molecular Formula: C40H51NO15
• Molecular Weight: 785.84 g/mol
• Exact Mass: 785.33
• IUPAC Name: methyl (7E,9Z,11S,12S,13S,14R,15R,16R,17S,18R,19R,20E)-2-acetyloxy-11,12,14,16,18,19,31-heptahydroxy-3,7,11,13,17,19,21,27-octamethyl-6,28-dioxo-23,25-dioxa-5-azatetracyclo[20.7.1.14,29.026,30]hentriaconta-1,3,7,9,20,22(30),26,29(31)-octaene-15-carboxylate
• SMILES: COC(=O)[C@H]1[C@H](O)[C@H](C)[C@@H](O)[C@](C)(O)/C=C(\C)C2=C3C(=C(C)C(=O)c4c(O)c(c(C)c(OC(C)=O)c43)NC(=O)/C(C)=C/C=C\[C@](C)(O)[C@@H](O)[C@@H](C)[C@H]1O)OCO2
• InChI: InChI=1S/C40H51NO15/c1-16-12-11-13-39(8,51)35(47)20(5)29(44)26(38(50)53-10)30(45)21(6)36(48)40(9,52)14-17(2)32-25-23-24(28(43)19(4)33(25)55-15-54-32)31(46)27(41-37(16)49)18(3)34(23)56-22(7)42/h11-14,20-21,26,29-30,35-36,44-48,51-52H,15H2,1-10H3,(H,41,49)/b13-11-,16-12+,17-14+/t20-,21-,26+,29+,30+,35-,36+,39-,40+/m0/s1
• InChIKey: VFWVBAYZDJRDPD-IVKNZFTPSA-N
• XLogP: 2.22
• TPSA: 258.84 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 15
• Rotatable Bonds: 2
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	785.84
LogP ≤ 5	2.22
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl (7E,9Z,11S,12S,13S,14R,15R,16R,17S,18R,19R,20E)-2-acetyloxy-11,12,14,16,18,19,31-heptahydroxy-3,7,11,13,17,19,21,27-octamethyl-6,28-dioxo-23,25-dioxa-5-azatetracyclo[20.7.1.14,29.026,30]hentriaconta-1,3,7,9,20,22(30),26,29(31)-octaene-15-carboxylate?

The IUPAC name of methyl (7E,9Z,11S,12S,13S,14R,15R,16R,17S,18R,19R,20E)-2-acetyloxy-11,12,14,16,18,19,31-heptahydroxy-3,7,11,13,17,19,21,27-octamethyl-6,28-dioxo-23,25-dioxa-5-azatetracyclo[20.7.1.14,29.026,30]hentriaconta-1,3,7,9,20,22(30),26,29(31)-octaene-15-carboxylate (CID 135564573) is methyl (7E,9Z,11S,12S,13S,14R,15R,16R,17S,18R,19R,20E)-2-acetyloxy-11,12,14,16,18,19,31-heptahydroxy-3,7,11,13,17,19,21,27-octamethyl-6,28-dioxo-23,25-dioxa-5-azatetracyclo[20.7.1.14,29.026,30]hentriaconta-1,3,7,9,20,22(30),26,29(31)-octaene-15-carboxylate.

What is the SMILES notation for methyl (7E,9Z,11S,12S,13S,14R,15R,16R,17S,18R,19R,20E)-2-acetyloxy-11,12,14,16,18,19,31-heptahydroxy-3,7,11,13,17,19,21,27-octamethyl-6,28-dioxo-23,25-dioxa-5-azatetracyclo[20.7.1.14,29.026,30]hentriaconta-1,3,7,9,20,22(30),26,29(31)-octaene-15-carboxylate?

The canonical SMILES for methyl (7E,9Z,11S,12S,13S,14R,15R,16R,17S,18R,19R,20E)-2-acetyloxy-11,12,14,16,18,19,31-heptahydroxy-3,7,11,13,17,19,21,27-octamethyl-6,28-dioxo-23,25-dioxa-5-azatetracyclo[20.7.1.14,29.026,30]hentriaconta-1,3,7,9,20,22(30),26,29(31)-octaene-15-carboxylate is COC(=O)[C@H]1[C@H](O)[C@H](C)[C@@H](O)[C@](C)(O)/C=C(\C)C2=C3C(=C(C)C(=O)c4c(O)c(c(C)c(OC(C)=O)c43)NC(=O)/C(C)=C/C=C\[C@](C)(O)[C@@H](O)[C@@H](C)[C@H]1O)OCO2.

What is the InChIKey of methyl (7E,9Z,11S,12S,13S,14R,15R,16R,17S,18R,19R,20E)-2-acetyloxy-11,12,14,16,18,19,31-heptahydroxy-3,7,11,13,17,19,21,27-octamethyl-6,28-dioxo-23,25-dioxa-5-azatetracyclo[20.7.1.14,29.026,30]hentriaconta-1,3,7,9,20,22(30),26,29(31)-octaene-15-carboxylate?

The InChIKey is VFWVBAYZDJRDPD-IVKNZFTPSA-N. The full InChI is InChI=1S/C40H51NO15/c1-16-12-11-13-39(8,51)35(47)20(5)29(44)26(38(50)53-10)30(45)21(6)36(48)40(9,52)14-17(2)32-25-23-24(28(43)19(4)33(25)55-15-54-32)31(46)27(41-37(16)49)18(3)34(23)56-22(7)42/h11-14,20-21,26,29-30,35-36,44-48,51-52H,15H2,1-10H3,(H,41,49)/b13-11-,16-12+,17-14+/t20-,21-,26+,29+,30+,35-,36+,39-,40+/m0/s1.

What are the key properties of methyl (7E,9Z,11S,12S,13S,14R,15R,16R,17S,18R,19R,20E)-2-acetyloxy-11,12,14,16,18,19,31-heptahydroxy-3,7,11,13,17,19,21,27-octamethyl-6,28-dioxo-23,25-dioxa-5-azatetracyclo[20.7.1.14,29.026,30]hentriaconta-1,3,7,9,20,22(30),26,29(31)-octaene-15-carboxylate?

methyl (7E,9Z,11S,12S,13S,14R,15R,16R,17S,18R,19R,20E)-2-acetyloxy-11,12,14,16,18,19,31-heptahydroxy-3,7,11,13,17,19,21,27-octamethyl-6,28-dioxo-23,25-dioxa-5-azatetracyclo[20.7.1.14,29.026,30]hentriaconta-1,3,7,9,20,22(30),26,29(31)-octaene-15-carboxylate has a molecular weight of 785.84 g/mol, XLogP of 2.22, 2 rotatable bonds, 8 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (7E,9Z,11S,12S,13S,14R,15R,16R,17S,18R,19R,20E)-2-acetyloxy-11,12,14,16,18,19,31-heptahydroxy-3,7,11,13,17,19,21,27-octamethyl-6,28-dioxo-23,25-dioxa-5-azatetracyclo[20.7.1.14,29.026,30]hentriaconta-1,3,7,9,20,22(30),26,29(31)-octaene-15-carboxylate is sourced from PubChem (CID 135564573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).