[(9E,19E)-26-[(E)-[2-(dimethylamino)ethyl-methylhydrazinylidene]methyl]-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

C43H60N4O12 — CID 135534718

About [(9E,19E)-26-[(E)-[2-(dimethylamino)ethyl-methylhydrazinylidene]methyl]-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)-26-[(E)-[2-(dimethylamino)ethyl-methylhydrazinylidene]methyl]-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 135534718) has the molecular formula C43H60N4O12 and a molecular weight of 824.97 g/mol. Its IUPAC name is [(9E,19E)-26-[(E)-[2-(dimethylamino)ethyl-methylhydrazinylidene]methyl]-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)-26-[(E)-[2-(dimethylamino)ethyl-methylhydrazinylidene]methyl]-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: 135534718
• Molecular Formula: C43H60N4O12
• Molecular Weight: 824.97 g/mol
• Exact Mass: 824.42
• IUPAC Name: [(9E,19E)-26-[(E)-[2-(dimethylamino)ethyl-methylhydrazinylidene]methyl]-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: COC1/C=C/OC2(C)Oc3c(C)c(O)c4c(O)c(c(/C=N/N(C)CCN(C)C)c(O)c4c3C2=O)NC(=O)C(C)=C/C=C/C(C)C(O)C(C)C(O)C(C)C(OC(C)=O)C1C
• InChI: InChI=1S/C43H60N4O12/c1-21-14-13-15-22(2)42(55)45-33-28(20-44-47(11)18-17-46(9)10)37(52)30-31(38(33)53)36(51)26(6)40-32(30)41(54)43(8,59-40)57-19-16-29(56-12)23(3)39(58-27(7)48)25(5)35(50)24(4)34(21)49/h13-16,19-21,23-25,29,34-35,39,49-53H,17-18H2,1-12H3,(H,45,55)/b14-13+,19-16+,22-15?,44-20+
• InChIKey: VWAZQADAIWYNOW-QLBRPSNYSA-N
• XLogP: 4.58
• TPSA: 220.15 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 15
• Rotatable Bonds: 7
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	824.97
LogP ≤ 5	4.58
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'hzone_phenol_A(479)', 'substructure': 'N/A'}, {'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'}

Frequently Asked Questions

What is the IUPAC name of [(9E,19E)-26-[(E)-[2-(dimethylamino)ethyl-methylhydrazinylidene]methyl]-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)-26-[(E)-[2-(dimethylamino)ethyl-methylhydrazinylidene]methyl]-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 135534718) is [(9E,19E)-26-[(E)-[2-(dimethylamino)ethyl-methylhydrazinylidene]methyl]-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)-26-[(E)-[2-(dimethylamino)ethyl-methylhydrazinylidene]methyl]-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)-26-[(E)-[2-(dimethylamino)ethyl-methylhydrazinylidene]methyl]-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 COC1/C=C/OC2(C)Oc3c(C)c(O)c4c(O)c(c(/C=N/N(C)CCN(C)C)c(O)c4c3C2=O)NC(=O)C(C)=C/C=C/C(C)C(O)C(C)C(O)C(C)C(OC(C)=O)C1C.

What is the InChIKey of [(9E,19E)-26-[(E)-[2-(dimethylamino)ethyl-methylhydrazinylidene]methyl]-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 VWAZQADAIWYNOW-QLBRPSNYSA-N. The full InChI is InChI=1S/C43H60N4O12/c1-21-14-13-15-22(2)42(55)45-33-28(20-44-47(11)18-17-46(9)10)37(52)30-31(38(33)53)36(51)26(6)40-32(30)41(54)43(8,59-40)57-19-16-29(56-12)23(3)39(58-27(7)48)25(5)35(50)24(4)34(21)49/h13-16,19-21,23-25,29,34-35,39,49-53H,17-18H2,1-12H3,(H,45,55)/b14-13+,19-16+,22-15?,44-20+.

What are the key properties of [(9E,19E)-26-[(E)-[2-(dimethylamino)ethyl-methylhydrazinylidene]methyl]-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)-26-[(E)-[2-(dimethylamino)ethyl-methylhydrazinylidene]methyl]-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 824.97 g/mol, XLogP of 4.58, 7 rotatable bonds, 6 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for [(9E,19E)-26-[(E)-[2-(dimethylamino)ethyl-methylhydrazinylidene]methyl]-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 135534718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).