sodium (7S,9E,11R,12R,13R,14R,15R,16R,17R,18R,19E,21Z)-15,17,27,29-tetrahydroxy-11-methoxy-13-methoxycarbonyl-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-2-olate

C37H46NNaO12 — CID 23700842

About sodium (7S,9E,11R,12R,13R,14R,15R,16R,17R,18R,19E,21Z)-15,17,27,29-tetrahydroxy-11-methoxy-13-methoxycarbonyl-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-2-olate

sodium (7S,9E,11R,12R,13R,14R,15R,16R,17R,18R,19E,21Z)-15,17,27,29-tetrahydroxy-11-methoxy-13-methoxycarbonyl-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-2-olate (PubChem CID 23700842) has the molecular formula C37H46NNaO12 and a molecular weight of 719.76 g/mol. Its IUPAC name is sodium (7S,9E,11R,12R,13R,14R,15R,16R,17R,18R,19E,21Z)-15,17,27,29-tetrahydroxy-11-methoxy-13-methoxycarbonyl-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-2-olate.

Molecular Properties

• Compound Name: sodium (7S,9E,11R,12R,13R,14R,15R,16R,17R,18R,19E,21Z)-15,17,27,29-tetrahydroxy-11-methoxy-13-methoxycarbonyl-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-2-olate
• PubChem CID: 23700842
• Molecular Formula: C37H46NNaO12
• Molecular Weight: 719.76 g/mol
• Exact Mass: 719.29
• IUPAC Name: sodium (7S,9E,11R,12R,13R,14R,15R,16R,17R,18R,19E,21Z)-15,17,27,29-tetrahydroxy-11-methoxy-13-methoxycarbonyl-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-2-olate
• SMILES: COC(=O)[C@H]1[C@@H](C)[C@@H](OC)/C=C/O[C@@]2(C)Oc3c(C)c([O-])c4c(O)c(cc(O)c4c3C2=O)NC(=O)/C(C)=C\C=C\[C@@H](C)[C@@H](O)[C@@H](C)[C@H](O)[C@@H]1C.[Na+]
• InChI: InChI=1S/C37H47NO12.Na/c1-16-11-10-12-17(2)35(45)38-22-15-23(39)26-27(32(22)43)31(42)21(6)33-28(26)34(44)37(7,50-33)49-14-13-24(47-8)18(3)25(36(46)48-9)19(4)30(41)20(5)29(16)40;/h10-16,18-20,24-25,29-30,39-43H,1-9H3,(H,38,45);/q;+1/p-1/b11-10+,14-13+,17-12-;/t16-,18+,19-,20-,24+,25+,29-,30-,37+;/m1./s1
• InChIKey: LAJFQTBWGBXICV-XWDROCHTSA-M
• XLogP: 0.98
• TPSA: 204.14 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 12
• Rotatable Bonds: 2
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	719.76
LogP ≤ 5	0.98
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'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 sodium (7S,9E,11R,12R,13R,14R,15R,16R,17R,18R,19E,21Z)-15,17,27,29-tetrahydroxy-11-methoxy-13-methoxycarbonyl-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-2-olate?

The IUPAC name of sodium (7S,9E,11R,12R,13R,14R,15R,16R,17R,18R,19E,21Z)-15,17,27,29-tetrahydroxy-11-methoxy-13-methoxycarbonyl-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-2-olate (CID 23700842) is sodium (7S,9E,11R,12R,13R,14R,15R,16R,17R,18R,19E,21Z)-15,17,27,29-tetrahydroxy-11-methoxy-13-methoxycarbonyl-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-2-olate.

What is the SMILES notation for sodium (7S,9E,11R,12R,13R,14R,15R,16R,17R,18R,19E,21Z)-15,17,27,29-tetrahydroxy-11-methoxy-13-methoxycarbonyl-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-2-olate?

The canonical SMILES for sodium (7S,9E,11R,12R,13R,14R,15R,16R,17R,18R,19E,21Z)-15,17,27,29-tetrahydroxy-11-methoxy-13-methoxycarbonyl-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-2-olate is COC(=O)[C@H]1[C@@H](C)[C@@H](OC)/C=C/O[C@@]2(C)Oc3c(C)c([O-])c4c(O)c(cc(O)c4c3C2=O)NC(=O)/C(C)=C\C=C\[C@@H](C)[C@@H](O)[C@@H](C)[C@H](O)[C@@H]1C.[Na+].

What is the InChIKey of sodium (7S,9E,11R,12R,13R,14R,15R,16R,17R,18R,19E,21Z)-15,17,27,29-tetrahydroxy-11-methoxy-13-methoxycarbonyl-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-2-olate?

The InChIKey is LAJFQTBWGBXICV-XWDROCHTSA-M. The full InChI is InChI=1S/C37H47NO12.Na/c1-16-11-10-12-17(2)35(45)38-22-15-23(39)26-27(32(22)43)31(42)21(6)33-28(26)34(44)37(7,50-33)49-14-13-24(47-8)18(3)25(36(46)48-9)19(4)30(41)20(5)29(16)40;/h10-16,18-20,24-25,29-30,39-43H,1-9H3,(H,38,45);/q;+1/p-1/b11-10+,14-13+,17-12-;/t16-,18+,19-,20-,24+,25+,29-,30-,37+;/m1./s1.

What are the key properties of sodium (7S,9E,11R,12R,13R,14R,15R,16R,17R,18R,19E,21Z)-15,17,27,29-tetrahydroxy-11-methoxy-13-methoxycarbonyl-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-2-olate?

sodium (7S,9E,11R,12R,13R,14R,15R,16R,17R,18R,19E,21Z)-15,17,27,29-tetrahydroxy-11-methoxy-13-methoxycarbonyl-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-2-olate has a molecular weight of 719.76 g/mol, XLogP of 0.98, 2 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for sodium (7S,9E,11R,12R,13R,14R,15R,16R,17R,18R,19E,21Z)-15,17,27,29-tetrahydroxy-11-methoxy-13-methoxycarbonyl-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-2-olate is sourced from PubChem (CID 23700842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).