[(7S,11S,12S,13R,14R,15R,16R,17R,18R)-2,15,17,27,29-pentahydroxy-11-methoxy-26-[[(2S,6S)-4-[(3-methoxyphenyl)methyl]-2,6-dimethylpiperazin-1-yl]iminomethyl]-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

C52H68N4O13 — CID 137054365

About [(7S,11S,12S,13R,14R,15R,16R,17R,18R)-2,15,17,27,29-pentahydroxy-11-methoxy-26-[[(2S,6S)-4-[(3-methoxyphenyl)methyl]-2,6-dimethylpiperazin-1-yl]iminomethyl]-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,11S,12S,13R,14R,15R,16R,17R,18R)-2,15,17,27,29-pentahydroxy-11-methoxy-26-[[(2S,6S)-4-[(3-methoxyphenyl)methyl]-2,6-dimethylpiperazin-1-yl]iminomethyl]-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 137054365) has the molecular formula C52H68N4O13 and a molecular weight of 957.13 g/mol. Its IUPAC name is [(7S,11S,12S,13R,14R,15R,16R,17R,18R)-2,15,17,27,29-pentahydroxy-11-methoxy-26-[[(2S,6S)-4-[(3-methoxyphenyl)methyl]-2,6-dimethylpiperazin-1-yl]iminomethyl]-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,11S,12S,13R,14R,15R,16R,17R,18R)-2,15,17,27,29-pentahydroxy-11-methoxy-26-[[(2S,6S)-4-[(3-methoxyphenyl)methyl]-2,6-dimethylpiperazin-1-yl]iminomethyl]-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: 137054365
• Molecular Formula: C52H68N4O13
• Molecular Weight: 957.13 g/mol
• Exact Mass: 956.48
• IUPAC Name: [(7S,11S,12S,13R,14R,15R,16R,17R,18R)-2,15,17,27,29-pentahydroxy-11-methoxy-26-[[(2S,6S)-4-[(3-methoxyphenyl)methyl]-2,6-dimethylpiperazin-1-yl]iminomethyl]-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: COc1cccc(CN2C[C@H](C)N(N=Cc3c4c(O)c5c(O)c(C)c6c(c5c3O)C(=O)[C@@](C)(OC=C[C@H](OC)[C@H](C)[C@H](OC(C)=O)[C@H](C)[C@H](O)[C@H](C)[C@H](O)[C@H](C)C=CC=C(C)C(=O)N4)O6)[C@@H](C)C2)c1
• InChI: InChI=1S/C52H68N4O13/c1-26-15-13-16-27(2)51(64)54-42-37(22-53-56-28(3)23-55(24-29(56)4)25-35-17-14-18-36(21-35)65-11)46(61)39-40(47(42)62)45(60)33(8)49-41(39)50(63)52(10,69-49)67-20-19-38(66-12)30(5)48(68-34(9)57)32(7)44(59)31(6)43(26)58/h13-22,26,28-32,38,43-44,48,58-62H,23-25H2,1-12H3,(H,54,64)/t26-,28+,29+,30+,31-,32-,38+,43-,44-,48+,52+/m1/s1
• InChIKey: FIRZUNSIGGHGHY-QKEXJTMISA-N
• XLogP: 6.69
• TPSA: 229.38 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 16
• Rotatable Bonds: 7
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	957.13
LogP ≤ 5	6.69
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'hzone_phenol_A(479)', 'substructure': 'N/A'}, {'alert_name': 'keto_naphthol_A(2)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'hydroquinone', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(7S,11S,12S,13R,14R,15R,16R,17R,18R)-2,15,17,27,29-pentahydroxy-11-methoxy-26-[[(2S,6S)-4-[(3-methoxyphenyl)methyl]-2,6-dimethylpiperazin-1-yl]iminomethyl]-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,11S,12S,13R,14R,15R,16R,17R,18R)-2,15,17,27,29-pentahydroxy-11-methoxy-26-[[(2S,6S)-4-[(3-methoxyphenyl)methyl]-2,6-dimethylpiperazin-1-yl]iminomethyl]-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 137054365) is [(7S,11S,12S,13R,14R,15R,16R,17R,18R)-2,15,17,27,29-pentahydroxy-11-methoxy-26-[[(2S,6S)-4-[(3-methoxyphenyl)methyl]-2,6-dimethylpiperazin-1-yl]iminomethyl]-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,11S,12S,13R,14R,15R,16R,17R,18R)-2,15,17,27,29-pentahydroxy-11-methoxy-26-[[(2S,6S)-4-[(3-methoxyphenyl)methyl]-2,6-dimethylpiperazin-1-yl]iminomethyl]-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,11S,12S,13R,14R,15R,16R,17R,18R)-2,15,17,27,29-pentahydroxy-11-methoxy-26-[[(2S,6S)-4-[(3-methoxyphenyl)methyl]-2,6-dimethylpiperazin-1-yl]iminomethyl]-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 COc1cccc(CN2C[C@H](C)N(N=Cc3c4c(O)c5c(O)c(C)c6c(c5c3O)C(=O)[C@@](C)(OC=C[C@H](OC)[C@H](C)[C@H](OC(C)=O)[C@H](C)[C@H](O)[C@H](C)[C@H](O)[C@H](C)C=CC=C(C)C(=O)N4)O6)[C@@H](C)C2)c1.

What is the InChIKey of [(7S,11S,12S,13R,14R,15R,16R,17R,18R)-2,15,17,27,29-pentahydroxy-11-methoxy-26-[[(2S,6S)-4-[(3-methoxyphenyl)methyl]-2,6-dimethylpiperazin-1-yl]iminomethyl]-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 FIRZUNSIGGHGHY-QKEXJTMISA-N. The full InChI is InChI=1S/C52H68N4O13/c1-26-15-13-16-27(2)51(64)54-42-37(22-53-56-28(3)23-55(24-29(56)4)25-35-17-14-18-36(21-35)65-11)46(61)39-40(47(42)62)45(60)33(8)49-41(39)50(63)52(10,69-49)67-20-19-38(66-12)30(5)48(68-34(9)57)32(7)44(59)31(6)43(26)58/h13-22,26,28-32,38,43-44,48,58-62H,23-25H2,1-12H3,(H,54,64)/t26-,28+,29+,30+,31-,32-,38+,43-,44-,48+,52+/m1/s1.

What are the key properties of [(7S,11S,12S,13R,14R,15R,16R,17R,18R)-2,15,17,27,29-pentahydroxy-11-methoxy-26-[[(2S,6S)-4-[(3-methoxyphenyl)methyl]-2,6-dimethylpiperazin-1-yl]iminomethyl]-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,11S,12S,13R,14R,15R,16R,17R,18R)-2,15,17,27,29-pentahydroxy-11-methoxy-26-[[(2S,6S)-4-[(3-methoxyphenyl)methyl]-2,6-dimethylpiperazin-1-yl]iminomethyl]-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 957.13 g/mol, XLogP of 6.69, 7 rotatable bonds, 6 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for [(7S,11S,12S,13R,14R,15R,16R,17R,18R)-2,15,17,27,29-pentahydroxy-11-methoxy-26-[[(2S,6S)-4-[(3-methoxyphenyl)methyl]-2,6-dimethylpiperazin-1-yl]iminomethyl]-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 137054365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).