[(7S,9E,11S,12R,13S,14R,15R,16R,17S,18R,19E,21Z)-2,15,17,27,29-pentahydroxy-26-[[(3-hydroxy-2,2-diphenylpropanoyl)hydrazinylidene]methyl]-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

C53H61N3O14 — CID 135762787

About [(7S,9E,11S,12R,13S,14R,15R,16R,17S,18R,19E,21Z)-2,15,17,27,29-pentahydroxy-26-[[(3-hydroxy-2,2-diphenylpropanoyl)hydrazinylidene]methyl]-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

[(7S,9E,11S,12R,13S,14R,15R,16R,17S,18R,19E,21Z)-2,15,17,27,29-pentahydroxy-26-[[(3-hydroxy-2,2-diphenylpropanoyl)hydrazinylidene]methyl]-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 135762787) has the molecular formula C53H61N3O14 and a molecular weight of 964.08 g/mol. Its IUPAC name is [(7S,9E,11S,12R,13S,14R,15R,16R,17S,18R,19E,21Z)-2,15,17,27,29-pentahydroxy-26-[[(3-hydroxy-2,2-diphenylpropanoyl)hydrazinylidene]methyl]-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: [(7S,9E,11S,12R,13S,14R,15R,16R,17S,18R,19E,21Z)-2,15,17,27,29-pentahydroxy-26-[[(3-hydroxy-2,2-diphenylpropanoyl)hydrazinylidene]methyl]-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: 135762787
• Molecular Formula: C53H61N3O14
• Molecular Weight: 964.08 g/mol
• Exact Mass: 963.42
• IUPAC Name: [(7S,9E,11S,12R,13S,14R,15R,16R,17S,18R,19E,21Z)-2,15,17,27,29-pentahydroxy-26-[[(3-hydroxy-2,2-diphenylpropanoyl)hydrazinylidene]methyl]-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: CO[C@H]1/C=C/O[C@@]2(C)Oc3c(C)c(O)c4c(O)c(c(C=NNC(=O)C(CO)(c5ccccc5)c5ccccc5)c(O)c4c3C2=O)NC(=O)/C(C)=C\C=C\[C@@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C
• InChI: InChI=1S/C53H61N3O14/c1-27-17-16-18-28(2)50(65)55-41-36(25-54-56-51(66)53(26-57,34-19-12-10-13-20-34)35-21-14-11-15-22-35)45(62)38-39(46(41)63)44(61)32(6)48-40(38)49(64)52(8,70-48)68-24-23-37(67-9)29(3)47(69-33(7)58)31(5)43(60)30(4)42(27)59/h10-25,27,29-31,37,42-43,47,57,59-63H,26H2,1-9H3,(H,55,65)(H,56,66)/b17-16+,24-23+,28-18-,54-25?/t27-,29-,30-,31-,37+,42+,43-,47-,52+/m1/s1
• InChIKey: WNWZVDVWRVSRPD-RCIKQZMFSA-N
• XLogP: 6.18
• TPSA: 263.00 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 15
• Rotatable Bonds: 8
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	964.08
LogP ≤ 5	6.18
H-Bond Donors ≤ 5	8
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 [(7S,9E,11S,12R,13S,14R,15R,16R,17S,18R,19E,21Z)-2,15,17,27,29-pentahydroxy-26-[[(3-hydroxy-2,2-diphenylpropanoyl)hydrazinylidene]methyl]-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 [(7S,9E,11S,12R,13S,14R,15R,16R,17S,18R,19E,21Z)-2,15,17,27,29-pentahydroxy-26-[[(3-hydroxy-2,2-diphenylpropanoyl)hydrazinylidene]methyl]-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 135762787) is [(7S,9E,11S,12R,13S,14R,15R,16R,17S,18R,19E,21Z)-2,15,17,27,29-pentahydroxy-26-[[(3-hydroxy-2,2-diphenylpropanoyl)hydrazinylidene]methyl]-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 [(7S,9E,11S,12R,13S,14R,15R,16R,17S,18R,19E,21Z)-2,15,17,27,29-pentahydroxy-26-[[(3-hydroxy-2,2-diphenylpropanoyl)hydrazinylidene]methyl]-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 [(7S,9E,11S,12R,13S,14R,15R,16R,17S,18R,19E,21Z)-2,15,17,27,29-pentahydroxy-26-[[(3-hydroxy-2,2-diphenylpropanoyl)hydrazinylidene]methyl]-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 CO[C@H]1/C=C/O[C@@]2(C)Oc3c(C)c(O)c4c(O)c(c(C=NNC(=O)C(CO)(c5ccccc5)c5ccccc5)c(O)c4c3C2=O)NC(=O)/C(C)=C\C=C\[C@@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C.

What is the InChIKey of [(7S,9E,11S,12R,13S,14R,15R,16R,17S,18R,19E,21Z)-2,15,17,27,29-pentahydroxy-26-[[(3-hydroxy-2,2-diphenylpropanoyl)hydrazinylidene]methyl]-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 WNWZVDVWRVSRPD-RCIKQZMFSA-N. The full InChI is InChI=1S/C53H61N3O14/c1-27-17-16-18-28(2)50(65)55-41-36(25-54-56-51(66)53(26-57,34-19-12-10-13-20-34)35-21-14-11-15-22-35)45(62)38-39(46(41)63)44(61)32(6)48-40(38)49(64)52(8,70-48)68-24-23-37(67-9)29(3)47(69-33(7)58)31(5)43(60)30(4)42(27)59/h10-25,27,29-31,37,42-43,47,57,59-63H,26H2,1-9H3,(H,55,65)(H,56,66)/b17-16+,24-23+,28-18-,54-25?/t27-,29-,30-,31-,37+,42+,43-,47-,52+/m1/s1.

What are the key properties of [(7S,9E,11S,12R,13S,14R,15R,16R,17S,18R,19E,21Z)-2,15,17,27,29-pentahydroxy-26-[[(3-hydroxy-2,2-diphenylpropanoyl)hydrazinylidene]methyl]-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?

[(7S,9E,11S,12R,13S,14R,15R,16R,17S,18R,19E,21Z)-2,15,17,27,29-pentahydroxy-26-[[(3-hydroxy-2,2-diphenylpropanoyl)hydrazinylidene]methyl]-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 964.08 g/mol, XLogP of 6.18, 8 rotatable bonds, 8 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for [(7S,9E,11S,12R,13S,14R,15R,16R,17S,18R,19E,21Z)-2,15,17,27,29-pentahydroxy-26-[[(3-hydroxy-2,2-diphenylpropanoyl)hydrazinylidene]methyl]-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 135762787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).