[(9Z,19Z,21Z)-2,15,17,27,29-pentahydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-6,23-dioxo-26-[(E)-(pyridine-4-carbonylhydrazinylidene)methyl]-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

C44H52N4O13 — CID 137067063

About [(9Z,19Z,21Z)-2,15,17,27,29-pentahydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-6,23-dioxo-26-[(E)-(pyridine-4-carbonylhydrazinylidene)methyl]-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)-2,15,17,27,29-pentahydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-6,23-dioxo-26-[(E)-(pyridine-4-carbonylhydrazinylidene)methyl]-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 137067063) has the molecular formula C44H52N4O13 and a molecular weight of 844.91 g/mol. Its IUPAC name is [(9Z,19Z,21Z)-2,15,17,27,29-pentahydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-6,23-dioxo-26-[(E)-(pyridine-4-carbonylhydrazinylidene)methyl]-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)-2,15,17,27,29-pentahydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-6,23-dioxo-26-[(E)-(pyridine-4-carbonylhydrazinylidene)methyl]-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: 137067063
• Molecular Formula: C44H52N4O13
• Molecular Weight: 844.91 g/mol
• Exact Mass: 844.35
• IUPAC Name: [(9Z,19Z,21Z)-2,15,17,27,29-pentahydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-6,23-dioxo-26-[(E)-(pyridine-4-carbonylhydrazinylidene)methyl]-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/NC(=O)c5ccncc5)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/C44H52N4O13/c1-20-11-10-12-21(2)42(56)47-33-28(19-46-48-43(57)27-13-16-45-17-14-27)37(53)30-31(38(33)54)36(52)25(6)40-32(30)41(55)44(8,61-40)59-18-15-29(58-9)22(3)39(60-26(7)49)24(5)35(51)23(4)34(20)50/h10-20,22-24,29,34-35,39,50-54H,1-9H3,(H,47,56)(H,48,57)/b11-10-,18-15-,21-12-,46-19+
• InChIKey: CKQBSBZAUBPDQB-NDEAKHTRSA-N
• XLogP: 4.91
• TPSA: 255.66 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 15
• Rotatable Bonds: 5
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	844.91
LogP ≤ 5	4.91
H-Bond Donors ≤ 5	7
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 [(9Z,19Z,21Z)-2,15,17,27,29-pentahydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-6,23-dioxo-26-[(E)-(pyridine-4-carbonylhydrazinylidene)methyl]-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)-2,15,17,27,29-pentahydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-6,23-dioxo-26-[(E)-(pyridine-4-carbonylhydrazinylidene)methyl]-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 137067063) is [(9Z,19Z,21Z)-2,15,17,27,29-pentahydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-6,23-dioxo-26-[(E)-(pyridine-4-carbonylhydrazinylidene)methyl]-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)-2,15,17,27,29-pentahydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-6,23-dioxo-26-[(E)-(pyridine-4-carbonylhydrazinylidene)methyl]-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)-2,15,17,27,29-pentahydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-6,23-dioxo-26-[(E)-(pyridine-4-carbonylhydrazinylidene)methyl]-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/NC(=O)c5ccncc5)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 [(9Z,19Z,21Z)-2,15,17,27,29-pentahydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-6,23-dioxo-26-[(E)-(pyridine-4-carbonylhydrazinylidene)methyl]-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 CKQBSBZAUBPDQB-NDEAKHTRSA-N. The full InChI is InChI=1S/C44H52N4O13/c1-20-11-10-12-21(2)42(56)47-33-28(19-46-48-43(57)27-13-16-45-17-14-27)37(53)30-31(38(33)54)36(52)25(6)40-32(30)41(55)44(8,61-40)59-18-15-29(58-9)22(3)39(60-26(7)49)24(5)35(51)23(4)34(20)50/h10-20,22-24,29,34-35,39,50-54H,1-9H3,(H,47,56)(H,48,57)/b11-10-,18-15-,21-12-,46-19+.

What are the key properties of [(9Z,19Z,21Z)-2,15,17,27,29-pentahydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-6,23-dioxo-26-[(E)-(pyridine-4-carbonylhydrazinylidene)methyl]-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)-2,15,17,27,29-pentahydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-6,23-dioxo-26-[(E)-(pyridine-4-carbonylhydrazinylidene)methyl]-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 844.91 g/mol, XLogP of 4.91, 5 rotatable bonds, 7 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for [(9Z,19Z,21Z)-2,15,17,27,29-pentahydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-6,23-dioxo-26-[(E)-(pyridine-4-carbonylhydrazinylidene)methyl]-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 137067063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).