methyl (7S,11R,12R,13R,14R,15R,16R,17R,18R,19Z,21Z)-2,15,17,27,29-pentahydroxy-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-octaene-13-carboxylate

C37H47NO12 — CID 129010042

About methyl (7S,11R,12R,13R,14R,15R,16R,17R,18R,19Z,21Z)-2,15,17,27,29-pentahydroxy-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-octaene-13-carboxylate

methyl (7S,11R,12R,13R,14R,15R,16R,17R,18R,19Z,21Z)-2,15,17,27,29-pentahydroxy-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-octaene-13-carboxylate (PubChem CID 129010042) has the molecular formula C37H47NO12 and a molecular weight of 697.78 g/mol. Its IUPAC name is methyl (7S,11R,12R,13R,14R,15R,16R,17R,18R,19Z,21Z)-2,15,17,27,29-pentahydroxy-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-octaene-13-carboxylate.

Molecular Properties

• Compound Name: methyl (7S,11R,12R,13R,14R,15R,16R,17R,18R,19Z,21Z)-2,15,17,27,29-pentahydroxy-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-octaene-13-carboxylate
• PubChem CID: 129010042
• Molecular Formula: C37H47NO12
• Molecular Weight: 697.78 g/mol
• Exact Mass: 697.31
• IUPAC Name: methyl (7S,11R,12R,13R,14R,15R,16R,17R,18R,19Z,21Z)-2,15,17,27,29-pentahydroxy-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-octaene-13-carboxylate
• SMILES: COC(=O)[C@H]1[C@@H](C)[C@@H](OC)C=CO[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
• InChI: InChI=1S/C37H47NO12/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)/b11-10-,14-13?,17-12-/t16-,18+,19-,20-,24+,25+,29-,30-,37+/m1/s1
• InChIKey: BZOQTGADCSFWHV-RECYQVEJSA-N
• XLogP: 4.61
• TPSA: 201.31 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 12
• Rotatable Bonds: 2
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	697.78
LogP ≤ 5	4.61
H-Bond Donors ≤ 5	6
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 methyl (7S,11R,12R,13R,14R,15R,16R,17R,18R,19Z,21Z)-2,15,17,27,29-pentahydroxy-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-octaene-13-carboxylate?

The IUPAC name of methyl (7S,11R,12R,13R,14R,15R,16R,17R,18R,19Z,21Z)-2,15,17,27,29-pentahydroxy-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-octaene-13-carboxylate (CID 129010042) is methyl (7S,11R,12R,13R,14R,15R,16R,17R,18R,19Z,21Z)-2,15,17,27,29-pentahydroxy-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-octaene-13-carboxylate.

What is the SMILES notation for methyl (7S,11R,12R,13R,14R,15R,16R,17R,18R,19Z,21Z)-2,15,17,27,29-pentahydroxy-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-octaene-13-carboxylate?

The canonical SMILES for methyl (7S,11R,12R,13R,14R,15R,16R,17R,18R,19Z,21Z)-2,15,17,27,29-pentahydroxy-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-octaene-13-carboxylate is COC(=O)[C@H]1[C@@H](C)[C@@H](OC)C=CO[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.

What is the InChIKey of methyl (7S,11R,12R,13R,14R,15R,16R,17R,18R,19Z,21Z)-2,15,17,27,29-pentahydroxy-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-octaene-13-carboxylate?

The InChIKey is BZOQTGADCSFWHV-RECYQVEJSA-N. The full InChI is InChI=1S/C37H47NO12/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)/b11-10-,14-13?,17-12-/t16-,18+,19-,20-,24+,25+,29-,30-,37+/m1/s1.

What are the key properties of methyl (7S,11R,12R,13R,14R,15R,16R,17R,18R,19Z,21Z)-2,15,17,27,29-pentahydroxy-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-octaene-13-carboxylate?

methyl (7S,11R,12R,13R,14R,15R,16R,17R,18R,19Z,21Z)-2,15,17,27,29-pentahydroxy-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-octaene-13-carboxylate has a molecular weight of 697.78 g/mol, XLogP of 4.61, 2 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (7S,11R,12R,13R,14R,15R,16R,17R,18R,19Z,21Z)-2,15,17,27,29-pentahydroxy-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-octaene-13-carboxylate is sourced from PubChem (CID 129010042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).