[(7S,9E,11S,12S,13S,14S,15R,16R,17S,18S,19E,21Z)-26-[(dimethylamino)methyl]-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-octaen-13-yl] acetate

C40H54N2O12 — CID 131879128

About [(7S,9E,11S,12S,13S,14S,15R,16R,17S,18S,19E,21Z)-26-[(dimethylamino)methyl]-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-octaen-13-yl] acetate

[(7S,9E,11S,12S,13S,14S,15R,16R,17S,18S,19E,21Z)-26-[(dimethylamino)methyl]-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-octaen-13-yl] acetate (PubChem CID 131879128) has the molecular formula C40H54N2O12 and a molecular weight of 754.87 g/mol. Its IUPAC name is [(7S,9E,11S,12S,13S,14S,15R,16R,17S,18S,19E,21Z)-26-[(dimethylamino)methyl]-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-octaen-13-yl] acetate.

Molecular Properties

• Compound Name: [(7S,9E,11S,12S,13S,14S,15R,16R,17S,18S,19E,21Z)-26-[(dimethylamino)methyl]-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-octaen-13-yl] acetate
• PubChem CID: 131879128
• Molecular Formula: C40H54N2O12
• Molecular Weight: 754.87 g/mol
• Exact Mass: 754.37
• IUPAC Name: [(7S,9E,11S,12S,13S,14S,15R,16R,17S,18S,19E,21Z)-26-[(dimethylamino)methyl]-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-octaen-13-yl] acetate
• SMILES: CO[C@H]1/C=C/O[C@@]2(C)Oc3c(C)c(O)c4c(O)c(c(CN(C)C)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/C40H54N2O12/c1-18-13-12-14-19(2)39(50)41-30-25(17-42(9)10)34(47)27-28(35(30)48)33(46)23(6)37-29(27)38(49)40(8,54-37)52-16-15-26(51-11)20(3)36(53-24(7)43)22(5)32(45)21(4)31(18)44/h12-16,18,20-22,26,31-32,36,44-48H,17H2,1-11H3,(H,41,50)/b13-12+,16-15+,19-14-/t18-,20-,21+,22-,26-,31-,32+,36+,40-/m0/s1
• InChIKey: MLCFJDJPAIZRMR-LOXZJINGSA-N
• XLogP: 4.82
• TPSA: 204.55 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 13
• Rotatable Bonds: 4
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	754.87
LogP ≤ 5	4.82
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': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'hydroquinone', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(7S,9E,11S,12S,13S,14S,15R,16R,17S,18S,19E,21Z)-26-[(dimethylamino)methyl]-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-octaen-13-yl] acetate?

The IUPAC name of [(7S,9E,11S,12S,13S,14S,15R,16R,17S,18S,19E,21Z)-26-[(dimethylamino)methyl]-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-octaen-13-yl] acetate (CID 131879128) is [(7S,9E,11S,12S,13S,14S,15R,16R,17S,18S,19E,21Z)-26-[(dimethylamino)methyl]-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-octaen-13-yl] acetate.

What is the SMILES notation for [(7S,9E,11S,12S,13S,14S,15R,16R,17S,18S,19E,21Z)-26-[(dimethylamino)methyl]-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-octaen-13-yl] acetate?

The canonical SMILES for [(7S,9E,11S,12S,13S,14S,15R,16R,17S,18S,19E,21Z)-26-[(dimethylamino)methyl]-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-octaen-13-yl] acetate is CO[C@H]1/C=C/O[C@@]2(C)Oc3c(C)c(O)c4c(O)c(c(CN(C)C)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,12S,13S,14S,15R,16R,17S,18S,19E,21Z)-26-[(dimethylamino)methyl]-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-octaen-13-yl] acetate?

The InChIKey is MLCFJDJPAIZRMR-LOXZJINGSA-N. The full InChI is InChI=1S/C40H54N2O12/c1-18-13-12-14-19(2)39(50)41-30-25(17-42(9)10)34(47)27-28(35(30)48)33(46)23(6)37-29(27)38(49)40(8,54-37)52-16-15-26(51-11)20(3)36(53-24(7)43)22(5)32(45)21(4)31(18)44/h12-16,18,20-22,26,31-32,36,44-48H,17H2,1-11H3,(H,41,50)/b13-12+,16-15+,19-14-/t18-,20-,21+,22-,26-,31-,32+,36+,40-/m0/s1.

What are the key properties of [(7S,9E,11S,12S,13S,14S,15R,16R,17S,18S,19E,21Z)-26-[(dimethylamino)methyl]-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-octaen-13-yl] acetate?

[(7S,9E,11S,12S,13S,14S,15R,16R,17S,18S,19E,21Z)-26-[(dimethylamino)methyl]-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-octaen-13-yl] acetate has a molecular weight of 754.87 g/mol, XLogP of 4.82, 4 rotatable bonds, 6 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for [(7S,9E,11S,12S,13S,14S,15R,16R,17S,18S,19E,21Z)-26-[(dimethylamino)methyl]-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-octaen-13-yl] acetate is sourced from PubChem (CID 131879128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).