[(9Z,19Z,21Z)-26-[(E)-ethoxyiminomethyl]-2,15,17,27,29-pentahydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-6,23-dioxo-8,30-dioxa-24-azatetracyclo[23.3.1.14,7.05,28]triaconta-1(29),2,4,9,19,21,25,27-octaen-13-yl] acetate

C40H52N2O13 — CID 135484975

About [(9Z,19Z,21Z)-26-[(E)-ethoxyiminomethyl]-2,15,17,27,29-pentahydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-6,23-dioxo-8,30-dioxa-24-azatetracyclo[23.3.1.14,7.05,28]triaconta-1(29),2,4,9,19,21,25,27-octaen-13-yl] acetate

[(9Z,19Z,21Z)-26-[(E)-ethoxyiminomethyl]-2,15,17,27,29-pentahydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-6,23-dioxo-8,30-dioxa-24-azatetracyclo[23.3.1.14,7.05,28]triaconta-1(29),2,4,9,19,21,25,27-octaen-13-yl] acetate (PubChem CID 135484975) has the molecular formula C40H52N2O13 and a molecular weight of 768.86 g/mol. Its IUPAC name is [(9Z,19Z,21Z)-26-[(E)-ethoxyiminomethyl]-2,15,17,27,29-pentahydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-6,23-dioxo-8,30-dioxa-24-azatetracyclo[23.3.1.14,7.05,28]triaconta-1(29),2,4,9,19,21,25,27-octaen-13-yl] acetate.

Molecular Properties

• Compound Name: [(9Z,19Z,21Z)-26-[(E)-ethoxyiminomethyl]-2,15,17,27,29-pentahydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-6,23-dioxo-8,30-dioxa-24-azatetracyclo[23.3.1.14,7.05,28]triaconta-1(29),2,4,9,19,21,25,27-octaen-13-yl] acetate
• PubChem CID: 135484975
• Molecular Formula: C40H52N2O13
• Molecular Weight: 768.86 g/mol
• Exact Mass: 768.35
• IUPAC Name: [(9Z,19Z,21Z)-26-[(E)-ethoxyiminomethyl]-2,15,17,27,29-pentahydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-6,23-dioxo-8,30-dioxa-24-azatetracyclo[23.3.1.14,7.05,28]triaconta-1(29),2,4,9,19,21,25,27-octaen-13-yl] acetate
• SMILES: CCO/N=C/c1c2c(O)c3c(O)c(C)c4c(c3c1O)C(=O)C(C)(O/C=C\C(OC)C(C)C(OC(C)=O)C(C)C(O)C(C)C(O)C(C)/C=C\C=C(\C)C(=O)N2)O4
• InChI: InChI=1S/C40H52N2O13/c1-11-53-41-17-25-30-35(48)28-27(34(25)47)29-37(23(7)33(28)46)55-40(9,38(29)49)52-16-15-26(51-10)20(4)36(54-24(8)43)22(6)32(45)21(5)31(44)18(2)13-12-14-19(3)39(50)42-30/h12-18,20-22,26,31-32,36,44-48H,11H2,1-10H3,(H,42,50)/b13-12-,16-15-,19-14-,41-17+
• InChIKey: VBCYACKZOYZINP-BDFBZQRJSA-N
• XLogP: 5.12
• TPSA: 222.90 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 14
• Rotatable Bonds: 5
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	768.86
LogP ≤ 5	5.12
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'keto_naphthol_A(2)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'hydroquinone', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(9Z,19Z,21Z)-26-[(E)-ethoxyiminomethyl]-2,15,17,27,29-pentahydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-6,23-dioxo-8,30-dioxa-24-azatetracyclo[23.3.1.14,7.05,28]triaconta-1(29),2,4,9,19,21,25,27-octaen-13-yl] acetate?

The IUPAC name of [(9Z,19Z,21Z)-26-[(E)-ethoxyiminomethyl]-2,15,17,27,29-pentahydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-6,23-dioxo-8,30-dioxa-24-azatetracyclo[23.3.1.14,7.05,28]triaconta-1(29),2,4,9,19,21,25,27-octaen-13-yl] acetate (CID 135484975) is [(9Z,19Z,21Z)-26-[(E)-ethoxyiminomethyl]-2,15,17,27,29-pentahydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-6,23-dioxo-8,30-dioxa-24-azatetracyclo[23.3.1.14,7.05,28]triaconta-1(29),2,4,9,19,21,25,27-octaen-13-yl] acetate.

What is the SMILES notation for [(9Z,19Z,21Z)-26-[(E)-ethoxyiminomethyl]-2,15,17,27,29-pentahydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-6,23-dioxo-8,30-dioxa-24-azatetracyclo[23.3.1.14,7.05,28]triaconta-1(29),2,4,9,19,21,25,27-octaen-13-yl] acetate?

The canonical SMILES for [(9Z,19Z,21Z)-26-[(E)-ethoxyiminomethyl]-2,15,17,27,29-pentahydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-6,23-dioxo-8,30-dioxa-24-azatetracyclo[23.3.1.14,7.05,28]triaconta-1(29),2,4,9,19,21,25,27-octaen-13-yl] acetate is CCO/N=C/c1c2c(O)c3c(O)c(C)c4c(c3c1O)C(=O)C(C)(O/C=C\C(OC)C(C)C(OC(C)=O)C(C)C(O)C(C)C(O)C(C)/C=C\C=C(\C)C(=O)N2)O4.

What is the InChIKey of [(9Z,19Z,21Z)-26-[(E)-ethoxyiminomethyl]-2,15,17,27,29-pentahydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-6,23-dioxo-8,30-dioxa-24-azatetracyclo[23.3.1.14,7.05,28]triaconta-1(29),2,4,9,19,21,25,27-octaen-13-yl] acetate?

The InChIKey is VBCYACKZOYZINP-BDFBZQRJSA-N. The full InChI is InChI=1S/C40H52N2O13/c1-11-53-41-17-25-30-35(48)28-27(34(25)47)29-37(23(7)33(28)46)55-40(9,38(29)49)52-16-15-26(51-10)20(4)36(54-24(8)43)22(6)32(45)21(5)31(44)18(2)13-12-14-19(3)39(50)42-30/h12-18,20-22,26,31-32,36,44-48H,11H2,1-10H3,(H,42,50)/b13-12-,16-15-,19-14-,41-17+.

What are the key properties of [(9Z,19Z,21Z)-26-[(E)-ethoxyiminomethyl]-2,15,17,27,29-pentahydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-6,23-dioxo-8,30-dioxa-24-azatetracyclo[23.3.1.14,7.05,28]triaconta-1(29),2,4,9,19,21,25,27-octaen-13-yl] acetate?

[(9Z,19Z,21Z)-26-[(E)-ethoxyiminomethyl]-2,15,17,27,29-pentahydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-6,23-dioxo-8,30-dioxa-24-azatetracyclo[23.3.1.14,7.05,28]triaconta-1(29),2,4,9,19,21,25,27-octaen-13-yl] acetate has a molecular weight of 768.86 g/mol, XLogP of 5.12, 5 rotatable bonds, 6 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for [(9Z,19Z,21Z)-26-[(E)-ethoxyiminomethyl]-2,15,17,27,29-pentahydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-6,23-dioxo-8,30-dioxa-24-azatetracyclo[23.3.1.14,7.05,28]triaconta-1(29),2,4,9,19,21,25,27-octaen-13-yl] acetate is sourced from PubChem (CID 135484975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).