[(7S,9E,11S,12R,13S,14R,15S,16R,17S,18R,19E,21Z)-2,15,17,27,29-pentahydroxy-11-methoxy-26-[(Z)-[4-[(3-methoxyphenyl)methyl]piperazin-1-yl]iminomethyl]-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

C50H64N4O13 — CID 135762752

About [(7S,9E,11S,12R,13S,14R,15S,16R,17S,18R,19E,21Z)-2,15,17,27,29-pentahydroxy-11-methoxy-26-[(Z)-[4-[(3-methoxyphenyl)methyl]piperazin-1-yl]iminomethyl]-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

[(7S,9E,11S,12R,13S,14R,15S,16R,17S,18R,19E,21Z)-2,15,17,27,29-pentahydroxy-11-methoxy-26-[(Z)-[4-[(3-methoxyphenyl)methyl]piperazin-1-yl]iminomethyl]-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 135762752) has the molecular formula C50H64N4O13 and a molecular weight of 929.08 g/mol. Its IUPAC name is [(7S,9E,11S,12R,13S,14R,15S,16R,17S,18R,19E,21Z)-2,15,17,27,29-pentahydroxy-11-methoxy-26-[(Z)-[4-[(3-methoxyphenyl)methyl]piperazin-1-yl]iminomethyl]-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: [(7S,9E,11S,12R,13S,14R,15S,16R,17S,18R,19E,21Z)-2,15,17,27,29-pentahydroxy-11-methoxy-26-[(Z)-[4-[(3-methoxyphenyl)methyl]piperazin-1-yl]iminomethyl]-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: 135762752
• Molecular Formula: C50H64N4O13
• Molecular Weight: 929.08 g/mol
• Exact Mass: 928.45
• IUPAC Name: [(7S,9E,11S,12R,13S,14R,15S,16R,17S,18R,19E,21Z)-2,15,17,27,29-pentahydroxy-11-methoxy-26-[(Z)-[4-[(3-methoxyphenyl)methyl]piperazin-1-yl]iminomethyl]-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: COc1cccc(CN2CCN(/N=C\c3c4c(O)c5c(O)c(C)c6c(c5c3O)C(=O)[C@@](C)(O/C=C/[C@H](OC)[C@@H](C)[C@@H](OC(C)=O)[C@H](C)[C@@H](O)[C@H](C)[C@@H](O)[C@H](C)/C=C/C=C(/C)C(=O)N4)O6)CC2)c1
• InChI: InChI=1S/C50H64N4O13/c1-26-13-11-14-27(2)49(62)52-40-35(24-51-54-20-18-53(19-21-54)25-33-15-12-16-34(23-33)63-9)44(59)37-38(45(40)60)43(58)31(6)47-39(37)48(61)50(8,67-47)65-22-17-36(64-10)28(3)46(66-32(7)55)30(5)42(57)29(4)41(26)56/h11-17,22-24,26,28-30,36,41-42,46,56-60H,18-21,25H2,1-10H3,(H,52,62)/b13-11+,22-17+,27-14-,51-24-/t26-,28-,29-,30-,36+,41+,42+,46-,50+/m1/s1
• InChIKey: QNSNDBQQLXTTTN-ZBICSVHMSA-N
• XLogP: 5.91
• TPSA: 229.38 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 16
• Rotatable Bonds: 7
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	929.08
LogP ≤ 5	5.91
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'hzone_phenol_A(479)', 'substructure': 'N/A'}, {'alert_name': 'hzone_pipzn(79)', 'substructure': 'N/A'}, {'alert_name': 'keto_naphthol_A(2)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'hydroquinone', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(7S,9E,11S,12R,13S,14R,15S,16R,17S,18R,19E,21Z)-2,15,17,27,29-pentahydroxy-11-methoxy-26-[(Z)-[4-[(3-methoxyphenyl)methyl]piperazin-1-yl]iminomethyl]-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 [(7S,9E,11S,12R,13S,14R,15S,16R,17S,18R,19E,21Z)-2,15,17,27,29-pentahydroxy-11-methoxy-26-[(Z)-[4-[(3-methoxyphenyl)methyl]piperazin-1-yl]iminomethyl]-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 135762752) is [(7S,9E,11S,12R,13S,14R,15S,16R,17S,18R,19E,21Z)-2,15,17,27,29-pentahydroxy-11-methoxy-26-[(Z)-[4-[(3-methoxyphenyl)methyl]piperazin-1-yl]iminomethyl]-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 [(7S,9E,11S,12R,13S,14R,15S,16R,17S,18R,19E,21Z)-2,15,17,27,29-pentahydroxy-11-methoxy-26-[(Z)-[4-[(3-methoxyphenyl)methyl]piperazin-1-yl]iminomethyl]-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 [(7S,9E,11S,12R,13S,14R,15S,16R,17S,18R,19E,21Z)-2,15,17,27,29-pentahydroxy-11-methoxy-26-[(Z)-[4-[(3-methoxyphenyl)methyl]piperazin-1-yl]iminomethyl]-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 COc1cccc(CN2CCN(/N=C\c3c4c(O)c5c(O)c(C)c6c(c5c3O)C(=O)[C@@](C)(O/C=C/[C@H](OC)[C@@H](C)[C@@H](OC(C)=O)[C@H](C)[C@@H](O)[C@H](C)[C@@H](O)[C@H](C)/C=C/C=C(/C)C(=O)N4)O6)CC2)c1.

What is the InChIKey of [(7S,9E,11S,12R,13S,14R,15S,16R,17S,18R,19E,21Z)-2,15,17,27,29-pentahydroxy-11-methoxy-26-[(Z)-[4-[(3-methoxyphenyl)methyl]piperazin-1-yl]iminomethyl]-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 QNSNDBQQLXTTTN-ZBICSVHMSA-N. The full InChI is InChI=1S/C50H64N4O13/c1-26-13-11-14-27(2)49(62)52-40-35(24-51-54-20-18-53(19-21-54)25-33-15-12-16-34(23-33)63-9)44(59)37-38(45(40)60)43(58)31(6)47-39(37)48(61)50(8,67-47)65-22-17-36(64-10)28(3)46(66-32(7)55)30(5)42(57)29(4)41(26)56/h11-17,22-24,26,28-30,36,41-42,46,56-60H,18-21,25H2,1-10H3,(H,52,62)/b13-11+,22-17+,27-14-,51-24-/t26-,28-,29-,30-,36+,41+,42+,46-,50+/m1/s1.

What are the key properties of [(7S,9E,11S,12R,13S,14R,15S,16R,17S,18R,19E,21Z)-2,15,17,27,29-pentahydroxy-11-methoxy-26-[(Z)-[4-[(3-methoxyphenyl)methyl]piperazin-1-yl]iminomethyl]-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?

[(7S,9E,11S,12R,13S,14R,15S,16R,17S,18R,19E,21Z)-2,15,17,27,29-pentahydroxy-11-methoxy-26-[(Z)-[4-[(3-methoxyphenyl)methyl]piperazin-1-yl]iminomethyl]-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 929.08 g/mol, XLogP of 5.91, 7 rotatable bonds, 6 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for [(7S,9E,11S,12R,13S,14R,15S,16R,17S,18R,19E,21Z)-2,15,17,27,29-pentahydroxy-11-methoxy-26-[(Z)-[4-[(3-methoxyphenyl)methyl]piperazin-1-yl]iminomethyl]-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 135762752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).