(7S,9E,11S,12R,13S,14R,15R,16R,17S,18S,19E,21Z)-13-acetyloxy-15,17,27,29-tetrahydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-6,23-dioxo-26-[(2-pyrrolidin-1-ylethylazaniumyl)methyl]-8,30-dioxa-24-azatetracyclo[23.3.1.14,7.05,28]triaconta-1(29),2,4,9,19,21,25,27-octaen-2-olate

C44H61N3O12 — CID 118710830

About (7S,9E,11S,12R,13S,14R,15R,16R,17S,18S,19E,21Z)-13-acetyloxy-15,17,27,29-tetrahydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-6,23-dioxo-26-[(2-pyrrolidin-1-ylethylazaniumyl)methyl]-8,30-dioxa-24-azatetracyclo[23.3.1.14,7.05,28]triaconta-1(29),2,4,9,19,21,25,27-octaen-2-olate

(7S,9E,11S,12R,13S,14R,15R,16R,17S,18S,19E,21Z)-13-acetyloxy-15,17,27,29-tetrahydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-6,23-dioxo-26-[(2-pyrrolidin-1-ylethylazaniumyl)methyl]-8,30-dioxa-24-azatetracyclo[23.3.1.14,7.05,28]triaconta-1(29),2,4,9,19,21,25,27-octaen-2-olate (PubChem CID 118710830) has the molecular formula C44H61N3O12 and a molecular weight of 823.98 g/mol. Its IUPAC name is (7S,9E,11S,12R,13S,14R,15R,16R,17S,18S,19E,21Z)-13-acetyloxy-15,17,27,29-tetrahydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-6,23-dioxo-26-[(2-pyrrolidin-1-ylethylazaniumyl)methyl]-8,30-dioxa-24-azatetracyclo[23.3.1.14,7.05,28]triaconta-1(29),2,4,9,19,21,25,27-octaen-2-olate.

Molecular Properties

• Compound Name: (7S,9E,11S,12R,13S,14R,15R,16R,17S,18S,19E,21Z)-13-acetyloxy-15,17,27,29-tetrahydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-6,23-dioxo-26-[(2-pyrrolidin-1-ylethylazaniumyl)methyl]-8,30-dioxa-24-azatetracyclo[23.3.1.14,7.05,28]triaconta-1(29),2,4,9,19,21,25,27-octaen-2-olate
• PubChem CID: 118710830
• Molecular Formula: C44H61N3O12
• Molecular Weight: 823.98 g/mol
• Exact Mass: 823.43
• IUPAC Name: (7S,9E,11S,12R,13S,14R,15R,16R,17S,18S,19E,21Z)-13-acetyloxy-15,17,27,29-tetrahydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-6,23-dioxo-26-[(2-pyrrolidin-1-ylethylazaniumyl)methyl]-8,30-dioxa-24-azatetracyclo[23.3.1.14,7.05,28]triaconta-1(29),2,4,9,19,21,25,27-octaen-2-olate
• SMILES: CO[C@H]1/C=C/O[C@@]2(C)Oc3c(C)c([O-])c4c(O)c(c(C[NH2+]CCN5CCCC5)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/C44H61N3O12/c1-22-13-12-14-23(2)43(55)46-34-29(21-45-16-19-47-17-10-11-18-47)38(52)31-32(39(34)53)37(51)27(6)41-33(31)42(54)44(8,59-41)57-20-15-30(56-9)24(3)40(58-28(7)48)26(5)36(50)25(4)35(22)49/h12-15,20,22,24-26,30,35-36,40,45,49-53H,10-11,16-19,21H2,1-9H3,(H,46,55)/b13-12+,20-15+,23-14-/t22-,24+,25+,26+,30-,35-,36+,40+,44-/m0/s1
• InChIKey: IFDUHMJSLDXJAG-VOGPXDRFSA-N
• XLogP: 3.28
• TPSA: 223.99 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 13
• Rotatable Bonds: 7
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	823.98
LogP ≤ 5	3.28
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'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'}

Frequently Asked Questions

What is the IUPAC name of (7S,9E,11S,12R,13S,14R,15R,16R,17S,18S,19E,21Z)-13-acetyloxy-15,17,27,29-tetrahydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-6,23-dioxo-26-[(2-pyrrolidin-1-ylethylazaniumyl)methyl]-8,30-dioxa-24-azatetracyclo[23.3.1.14,7.05,28]triaconta-1(29),2,4,9,19,21,25,27-octaen-2-olate?

The IUPAC name of (7S,9E,11S,12R,13S,14R,15R,16R,17S,18S,19E,21Z)-13-acetyloxy-15,17,27,29-tetrahydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-6,23-dioxo-26-[(2-pyrrolidin-1-ylethylazaniumyl)methyl]-8,30-dioxa-24-azatetracyclo[23.3.1.14,7.05,28]triaconta-1(29),2,4,9,19,21,25,27-octaen-2-olate (CID 118710830) is (7S,9E,11S,12R,13S,14R,15R,16R,17S,18S,19E,21Z)-13-acetyloxy-15,17,27,29-tetrahydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-6,23-dioxo-26-[(2-pyrrolidin-1-ylethylazaniumyl)methyl]-8,30-dioxa-24-azatetracyclo[23.3.1.14,7.05,28]triaconta-1(29),2,4,9,19,21,25,27-octaen-2-olate.

What is the SMILES notation for (7S,9E,11S,12R,13S,14R,15R,16R,17S,18S,19E,21Z)-13-acetyloxy-15,17,27,29-tetrahydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-6,23-dioxo-26-[(2-pyrrolidin-1-ylethylazaniumyl)methyl]-8,30-dioxa-24-azatetracyclo[23.3.1.14,7.05,28]triaconta-1(29),2,4,9,19,21,25,27-octaen-2-olate?

The canonical SMILES for (7S,9E,11S,12R,13S,14R,15R,16R,17S,18S,19E,21Z)-13-acetyloxy-15,17,27,29-tetrahydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-6,23-dioxo-26-[(2-pyrrolidin-1-ylethylazaniumyl)methyl]-8,30-dioxa-24-azatetracyclo[23.3.1.14,7.05,28]triaconta-1(29),2,4,9,19,21,25,27-octaen-2-olate is CO[C@H]1/C=C/O[C@@]2(C)Oc3c(C)c([O-])c4c(O)c(c(C[NH2+]CCN5CCCC5)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,18S,19E,21Z)-13-acetyloxy-15,17,27,29-tetrahydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-6,23-dioxo-26-[(2-pyrrolidin-1-ylethylazaniumyl)methyl]-8,30-dioxa-24-azatetracyclo[23.3.1.14,7.05,28]triaconta-1(29),2,4,9,19,21,25,27-octaen-2-olate?

The InChIKey is IFDUHMJSLDXJAG-VOGPXDRFSA-N. The full InChI is InChI=1S/C44H61N3O12/c1-22-13-12-14-23(2)43(55)46-34-29(21-45-16-19-47-17-10-11-18-47)38(52)31-32(39(34)53)37(51)27(6)41-33(31)42(54)44(8,59-41)57-20-15-30(56-9)24(3)40(58-28(7)48)26(5)36(50)25(4)35(22)49/h12-15,20,22,24-26,30,35-36,40,45,49-53H,10-11,16-19,21H2,1-9H3,(H,46,55)/b13-12+,20-15+,23-14-/t22-,24+,25+,26+,30-,35-,36+,40+,44-/m0/s1.

What are the key properties of (7S,9E,11S,12R,13S,14R,15R,16R,17S,18S,19E,21Z)-13-acetyloxy-15,17,27,29-tetrahydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-6,23-dioxo-26-[(2-pyrrolidin-1-ylethylazaniumyl)methyl]-8,30-dioxa-24-azatetracyclo[23.3.1.14,7.05,28]triaconta-1(29),2,4,9,19,21,25,27-octaen-2-olate?

(7S,9E,11S,12R,13S,14R,15R,16R,17S,18S,19E,21Z)-13-acetyloxy-15,17,27,29-tetrahydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-6,23-dioxo-26-[(2-pyrrolidin-1-ylethylazaniumyl)methyl]-8,30-dioxa-24-azatetracyclo[23.3.1.14,7.05,28]triaconta-1(29),2,4,9,19,21,25,27-octaen-2-olate has a molecular weight of 823.98 g/mol, XLogP of 3.28, 7 rotatable bonds, 6 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (7S,9E,11S,12R,13S,14R,15R,16R,17S,18S,19E,21Z)-13-acetyloxy-15,17,27,29-tetrahydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-6,23-dioxo-26-[(2-pyrrolidin-1-ylethylazaniumyl)methyl]-8,30-dioxa-24-azatetracyclo[23.3.1.14,7.05,28]triaconta-1(29),2,4,9,19,21,25,27-octaen-2-olate is sourced from PubChem (CID 118710830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).