[(7S,9E,11S,12R,13S,14R,15R,16R,17S,18S,19E,21Z)-26-[[(2-chlorophenyl)methylamino]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

C45H55ClN2O12 — CID 71490524

IUPAC[(7S,9E,11S,12R,13S,14R,15R,16R,17S,18S,19E,21Z)-26-[[(2-chlorophenyl)methylamino]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
SMILESCO[C@H]1/C=C/O[C@@]2(C)Oc3c(C)c(O)c4c(O)c(c(CNCc5ccccc5Cl)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
InChIInChI=1S/C45H55ClN2O12/c1-21-13-12-14-22(2)44(56)48-35-29(20-47-19-28-15-10-11-16-30(28)46)39(53)32-33(40(35)54)38(52)26(6)42-34(32)43(55)45(8,60-42)58-18-17-31(57-9)23(3)41(59-27(7)49)25(5)37(51)24(4)36(21)50/h10-18,21,23-25,31,36-37,41,47,50-54H,19-20H2,1-9H3,(H,48,56)/b13-12+,18-17+,22-14-/t21-,23+,24+,25+,31-,36-,37+,41+,45-/m0/s1
InChIKeyOFBYHXADUHHZOP-LNOFHSDKSA-N
MW851.39 g/mol
LogP6.70
Rot. Bonds6

About [(7S,9E,11S,12R,13S,14R,15R,16R,17S,18S,19E,21Z)-26-[[(2-chlorophenyl)methylamino]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,12R,13S,14R,15R,16R,17S,18S,19E,21Z)-26-[[(2-chlorophenyl)methylamino]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 71490524) has the molecular formula C45H55ClN2O12 and a molecular weight of 851.39 g/mol. Its IUPAC name is [(7S,9E,11S,12R,13S,14R,15R,16R,17S,18S,19E,21Z)-26-[[(2-chlorophenyl)methylamino]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,12R,13S,14R,15R,16R,17S,18S,19E,21Z)-26-[[(2-chlorophenyl)methylamino]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 CID71490524
Molecular FormulaC45H55ClN2O12
Molecular Weight851.39 g/mol
Exact Mass850.34
IUPAC Name[(7S,9E,11S,12R,13S,14R,15R,16R,17S,18S,19E,21Z)-26-[[(2-chlorophenyl)methylamino]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
SMILESCO[C@H]1/C=C/O[C@@]2(C)Oc3c(C)c(O)c4c(O)c(c(CNCc5ccccc5Cl)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
InChIInChI=1S/C45H55ClN2O12/c1-21-13-12-14-22(2)44(56)48-35-29(20-47-19-28-15-10-11-16-30(28)46)39(53)32-33(40(35)54)38(52)26(6)42-34(32)43(55)45(8,60-42)58-18-17-31(57-9)23(3)41(59-27(7)49)25(5)37(51)24(4)36(21)50/h10-18,21,23-25,31,36-37,41,47,50-54H,19-20H2,1-9H3,(H,48,56)/b13-12+,18-17+,22-14-/t21-,23+,24+,25+,31-,36-,37+,41+,45-/m0/s1
InChIKeyOFBYHXADUHHZOP-LNOFHSDKSA-N
XLogP6.70
TPSA213.34 Ų
H-Bond Donors7
H-Bond Acceptors13
Rotatable Bonds6
Heavy Atoms60
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 500851.39
LogP ≤ 56.70
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1013

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'}

Analyze [(7S,9E,11S,12R,13S,14R,15R,16R,17S,18S,19E,21Z)-26-[[(2-chlorophenyl)methylamino]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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [(7S,9E,11S,12R,13S,14R,15R,16R,17S,18S,19E,21Z)-26-[[(2-chlorophenyl)methylamino]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,12R,13S,14R,15R,16R,17S,18S,19E,21Z)-26-[[(2-chlorophenyl)methylamino]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 71490524) is [(7S,9E,11S,12R,13S,14R,15R,16R,17S,18S,19E,21Z)-26-[[(2-chlorophenyl)methylamino]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,12R,13S,14R,15R,16R,17S,18S,19E,21Z)-26-[[(2-chlorophenyl)methylamino]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,12R,13S,14R,15R,16R,17S,18S,19E,21Z)-26-[[(2-chlorophenyl)methylamino]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(CNCc5ccccc5Cl)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)-26-[[(2-chlorophenyl)methylamino]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 OFBYHXADUHHZOP-LNOFHSDKSA-N. The full InChI is InChI=1S/C45H55ClN2O12/c1-21-13-12-14-22(2)44(56)48-35-29(20-47-19-28-15-10-11-16-30(28)46)39(53)32-33(40(35)54)38(52)26(6)42-34(32)43(55)45(8,60-42)58-18-17-31(57-9)23(3)41(59-27(7)49)25(5)37(51)24(4)36(21)50/h10-18,21,23-25,31,36-37,41,47,50-54H,19-20H2,1-9H3,(H,48,56)/b13-12+,18-17+,22-14-/t21-,23+,24+,25+,31-,36-,37+,41+,45-/m0/s1.
What are the key properties of [(7S,9E,11S,12R,13S,14R,15R,16R,17S,18S,19E,21Z)-26-[[(2-chlorophenyl)methylamino]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,12R,13S,14R,15R,16R,17S,18S,19E,21Z)-26-[[(2-chlorophenyl)methylamino]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 851.39 g/mol, XLogP of 6.70, 6 rotatable bonds, 7 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)-26-[[(2-chlorophenyl)methylamino]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 71490524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).