methyl (7E,9Z,11R,13R,14R,15R,16R,17R,18R,19R,20E)-2-acetyloxy-12,14,16,18,19,31-hexahydroxy-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

C40H51NO14 — CID 135538643

IUPACmethyl (7E,9Z,11R,13R,14R,15R,16R,17R,18R,19R,20E)-2-acetyloxy-12,14,16,18,19,31-hexahydroxy-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
SMILESCOC(=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@@H](C)C(O)[C@@H](C)[C@H]1O)OCO2
InChIInChI=1S/C40H51NO14/c1-16-12-11-13-17(2)38(49)41-28-19(4)36(55-23(8)42)24-25(33(28)47)31(45)21(6)35-26(24)34(53-15-54-35)18(3)14-40(9,51)37(48)22(7)32(46)27(39(50)52-10)30(44)20(5)29(16)43/h11-14,16,20,22,27,29-30,32,37,43-44,46-48,51H,15H2,1-10H3,(H,41,49)/b12-11-,17-13+,18-14+/t16-,20-,22-,27-,29?,30-,32-,37-,40-/m1/s1
InChIKeyJDECNKBYILMOLE-UTNWNAHBSA-N
MW769.84 g/mol
LogP3.10
Rot. Bonds2

About methyl (7E,9Z,11R,13R,14R,15R,16R,17R,18R,19R,20E)-2-acetyloxy-12,14,16,18,19,31-hexahydroxy-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,11R,13R,14R,15R,16R,17R,18R,19R,20E)-2-acetyloxy-12,14,16,18,19,31-hexahydroxy-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 135538643) has the molecular formula C40H51NO14 and a molecular weight of 769.84 g/mol. Its IUPAC name is methyl (7E,9Z,11R,13R,14R,15R,16R,17R,18R,19R,20E)-2-acetyloxy-12,14,16,18,19,31-hexahydroxy-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 Namemethyl (7E,9Z,11R,13R,14R,15R,16R,17R,18R,19R,20E)-2-acetyloxy-12,14,16,18,19,31-hexahydroxy-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 CID135538643
Molecular FormulaC40H51NO14
Molecular Weight769.84 g/mol
Exact Mass769.33
IUPAC Namemethyl (7E,9Z,11R,13R,14R,15R,16R,17R,18R,19R,20E)-2-acetyloxy-12,14,16,18,19,31-hexahydroxy-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
SMILESCOC(=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@@H](C)C(O)[C@@H](C)[C@H]1O)OCO2
InChIInChI=1S/C40H51NO14/c1-16-12-11-13-17(2)38(49)41-28-19(4)36(55-23(8)42)24-25(33(28)47)31(45)21(6)35-26(24)34(53-15-54-35)18(3)14-40(9,51)37(48)22(7)32(46)27(39(50)52-10)30(44)20(5)29(16)43/h11-14,16,20,22,27,29-30,32,37,43-44,46-48,51H,15H2,1-10H3,(H,41,49)/b12-11-,17-13+,18-14+/t16-,20-,22-,27-,29?,30-,32-,37-,40-/m1/s1
InChIKeyJDECNKBYILMOLE-UTNWNAHBSA-N
XLogP3.10
TPSA238.61 Ų
H-Bond Donors7
H-Bond Acceptors14
Rotatable Bonds2
Heavy Atoms55
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500769.84
LogP ≤ 53.10
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze methyl (7E,9Z,11R,13R,14R,15R,16R,17R,18R,19R,20E)-2-acetyloxy-12,14,16,18,19,31-hexahydroxy-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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (7E,9Z,11R,13R,14R,15R,16R,17R,18R,19R,20E)-2-acetyloxy-12,14,16,18,19,31-hexahydroxy-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,11R,13R,14R,15R,16R,17R,18R,19R,20E)-2-acetyloxy-12,14,16,18,19,31-hexahydroxy-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 135538643) is methyl (7E,9Z,11R,13R,14R,15R,16R,17R,18R,19R,20E)-2-acetyloxy-12,14,16,18,19,31-hexahydroxy-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,11R,13R,14R,15R,16R,17R,18R,19R,20E)-2-acetyloxy-12,14,16,18,19,31-hexahydroxy-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,11R,13R,14R,15R,16R,17R,18R,19R,20E)-2-acetyloxy-12,14,16,18,19,31-hexahydroxy-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@@H](C)C(O)[C@@H](C)[C@H]1O)OCO2.
What is the InChIKey of methyl (7E,9Z,11R,13R,14R,15R,16R,17R,18R,19R,20E)-2-acetyloxy-12,14,16,18,19,31-hexahydroxy-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 JDECNKBYILMOLE-UTNWNAHBSA-N. The full InChI is InChI=1S/C40H51NO14/c1-16-12-11-13-17(2)38(49)41-28-19(4)36(55-23(8)42)24-25(33(28)47)31(45)21(6)35-26(24)34(53-15-54-35)18(3)14-40(9,51)37(48)22(7)32(46)27(39(50)52-10)30(44)20(5)29(16)43/h11-14,16,20,22,27,29-30,32,37,43-44,46-48,51H,15H2,1-10H3,(H,41,49)/b12-11-,17-13+,18-14+/t16-,20-,22-,27-,29?,30-,32-,37-,40-/m1/s1.
What are the key properties of methyl (7E,9Z,11R,13R,14R,15R,16R,17R,18R,19R,20E)-2-acetyloxy-12,14,16,18,19,31-hexahydroxy-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,11R,13R,14R,15R,16R,17R,18R,19R,20E)-2-acetyloxy-12,14,16,18,19,31-hexahydroxy-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 769.84 g/mol, XLogP of 3.10, 2 rotatable bonds, 7 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (7E,9Z,11R,13R,14R,15R,16R,17R,18R,19R,20E)-2-acetyloxy-12,14,16,18,19,31-hexahydroxy-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 135538643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).