[(9E,19E,21E)-26-[(E)-heptan-2-yloxyiminomethyl]-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

C45H62N2O13 — CID 135554510

About [(9E,19E,21E)-26-[(E)-heptan-2-yloxyiminomethyl]-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

[(9E,19E,21E)-26-[(E)-heptan-2-yloxyiminomethyl]-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 135554510) has the molecular formula C45H62N2O13 and a molecular weight of 838.99 g/mol. Its IUPAC name is [(9E,19E,21E)-26-[(E)-heptan-2-yloxyiminomethyl]-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: [(9E,19E,21E)-26-[(E)-heptan-2-yloxyiminomethyl]-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: 135554510
• Molecular Formula: C45H62N2O13
• Molecular Weight: 838.99 g/mol
• Exact Mass: 838.43
• IUPAC Name: [(9E,19E,21E)-26-[(E)-heptan-2-yloxyiminomethyl]-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: CCCCCC(C)O/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/C45H62N2O13/c1-12-13-14-18-24(4)60-46-21-30-35-40(53)33-32(39(30)52)34-42(28(8)38(33)51)59-45(10,43(34)54)57-20-19-31(56-11)25(5)41(58-29(9)48)27(7)37(50)26(6)36(49)22(2)16-15-17-23(3)44(55)47-35/h15-17,19-22,24-27,31,36-37,41,49-53H,12-14,18H2,1-11H3,(H,47,55)/b16-15+,20-19+,23-17+,46-21+
• InChIKey: IJDVVHKYQZIMIK-XZSVOOATSA-N
• XLogP: 7.07
• TPSA: 222.90 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 14
• Rotatable Bonds: 9
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	838.99
LogP ≤ 5	7.07
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': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'hydroquinone', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(9E,19E,21E)-26-[(E)-heptan-2-yloxyiminomethyl]-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 [(9E,19E,21E)-26-[(E)-heptan-2-yloxyiminomethyl]-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 135554510) is [(9E,19E,21E)-26-[(E)-heptan-2-yloxyiminomethyl]-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 [(9E,19E,21E)-26-[(E)-heptan-2-yloxyiminomethyl]-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 [(9E,19E,21E)-26-[(E)-heptan-2-yloxyiminomethyl]-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 CCCCCC(C)O/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 [(9E,19E,21E)-26-[(E)-heptan-2-yloxyiminomethyl]-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 IJDVVHKYQZIMIK-XZSVOOATSA-N. The full InChI is InChI=1S/C45H62N2O13/c1-12-13-14-18-24(4)60-46-21-30-35-40(53)33-32(39(30)52)34-42(28(8)38(33)51)59-45(10,43(34)54)57-20-19-31(56-11)25(5)41(58-29(9)48)27(7)37(50)26(6)36(49)22(2)16-15-17-23(3)44(55)47-35/h15-17,19-22,24-27,31,36-37,41,49-53H,12-14,18H2,1-11H3,(H,47,55)/b16-15+,20-19+,23-17+,46-21+.

What are the key properties of [(9E,19E,21E)-26-[(E)-heptan-2-yloxyiminomethyl]-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?

[(9E,19E,21E)-26-[(E)-heptan-2-yloxyiminomethyl]-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 838.99 g/mol, XLogP of 7.07, 9 rotatable bonds, 6 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for [(9E,19E,21E)-26-[(E)-heptan-2-yloxyiminomethyl]-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 135554510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).