[(7S,11R,12R,13R,14S,15S,16S,17S,18S)-26-[[(2R,6S)-4-[(2-cyanophenyl)methyl]-2,6-dimethylpiperazin-1-yl]iminomethyl]-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

C52H65N5O12 — CID 137054491

About [(7S,11R,12R,13R,14S,15S,16S,17S,18S)-26-[[(2R,6S)-4-[(2-cyanophenyl)methyl]-2,6-dimethylpiperazin-1-yl]iminomethyl]-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,11R,12R,13R,14S,15S,16S,17S,18S)-26-[[(2R,6S)-4-[(2-cyanophenyl)methyl]-2,6-dimethylpiperazin-1-yl]iminomethyl]-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 137054491) has the molecular formula C52H65N5O12 and a molecular weight of 952.11 g/mol. Its IUPAC name is [(7S,11R,12R,13R,14S,15S,16S,17S,18S)-26-[[(2R,6S)-4-[(2-cyanophenyl)methyl]-2,6-dimethylpiperazin-1-yl]iminomethyl]-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,11R,12R,13R,14S,15S,16S,17S,18S)-26-[[(2R,6S)-4-[(2-cyanophenyl)methyl]-2,6-dimethylpiperazin-1-yl]iminomethyl]-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: 137054491
• Molecular Formula: C52H65N5O12
• Molecular Weight: 952.11 g/mol
• Exact Mass: 951.46
• IUPAC Name: [(7S,11R,12R,13R,14S,15S,16S,17S,18S)-26-[[(2R,6S)-4-[(2-cyanophenyl)methyl]-2,6-dimethylpiperazin-1-yl]iminomethyl]-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]1C=CO[C@@]2(C)Oc3c(C)c(O)c4c(O)c(c(C=NN5[C@H](C)CN(Cc6ccccc6C#N)C[C@@H]5C)c(O)c4c3C2=O)NC(=O)C(C)=CC=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/C52H65N5O12/c1-26-15-14-16-27(2)51(65)55-42-37(22-54-57-28(3)23-56(24-29(57)4)25-36-18-13-12-17-35(36)21-53)46(62)39-40(47(42)63)45(61)33(8)49-41(39)50(64)52(10,69-49)67-20-19-38(66-11)30(5)48(68-34(9)58)32(7)44(60)31(6)43(26)59/h12-20,22,26,28-32,38,43-44,48,59-63H,23-25H2,1-11H3,(H,55,65)/t26-,28-,29+,30+,31-,32-,38+,43-,44-,48-,52-/m0/s1
• InChIKey: PNWGDMKETVJUIO-NKCNTYODSA-N
• XLogP: 6.55
• TPSA: 243.94 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 16
• Rotatable Bonds: 6
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	952.11
LogP ≤ 5	6.55
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,11R,12R,13R,14S,15S,16S,17S,18S)-26-[[(2R,6S)-4-[(2-cyanophenyl)methyl]-2,6-dimethylpiperazin-1-yl]iminomethyl]-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,11R,12R,13R,14S,15S,16S,17S,18S)-26-[[(2R,6S)-4-[(2-cyanophenyl)methyl]-2,6-dimethylpiperazin-1-yl]iminomethyl]-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 137054491) is [(7S,11R,12R,13R,14S,15S,16S,17S,18S)-26-[[(2R,6S)-4-[(2-cyanophenyl)methyl]-2,6-dimethylpiperazin-1-yl]iminomethyl]-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,11R,12R,13R,14S,15S,16S,17S,18S)-26-[[(2R,6S)-4-[(2-cyanophenyl)methyl]-2,6-dimethylpiperazin-1-yl]iminomethyl]-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,11R,12R,13R,14S,15S,16S,17S,18S)-26-[[(2R,6S)-4-[(2-cyanophenyl)methyl]-2,6-dimethylpiperazin-1-yl]iminomethyl]-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]1C=CO[C@@]2(C)Oc3c(C)c(O)c4c(O)c(c(C=NN5[C@H](C)CN(Cc6ccccc6C#N)C[C@@H]5C)c(O)c4c3C2=O)NC(=O)C(C)=CC=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,11R,12R,13R,14S,15S,16S,17S,18S)-26-[[(2R,6S)-4-[(2-cyanophenyl)methyl]-2,6-dimethylpiperazin-1-yl]iminomethyl]-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 PNWGDMKETVJUIO-NKCNTYODSA-N. The full InChI is InChI=1S/C52H65N5O12/c1-26-15-14-16-27(2)51(65)55-42-37(22-54-57-28(3)23-56(24-29(57)4)25-36-18-13-12-17-35(36)21-53)46(62)39-40(47(42)63)45(61)33(8)49-41(39)50(64)52(10,69-49)67-20-19-38(66-11)30(5)48(68-34(9)58)32(7)44(60)31(6)43(26)59/h12-20,22,26,28-32,38,43-44,48,59-63H,23-25H2,1-11H3,(H,55,65)/t26-,28-,29+,30+,31-,32-,38+,43-,44-,48-,52-/m0/s1.

What are the key properties of [(7S,11R,12R,13R,14S,15S,16S,17S,18S)-26-[[(2R,6S)-4-[(2-cyanophenyl)methyl]-2,6-dimethylpiperazin-1-yl]iminomethyl]-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,11R,12R,13R,14S,15S,16S,17S,18S)-26-[[(2R,6S)-4-[(2-cyanophenyl)methyl]-2,6-dimethylpiperazin-1-yl]iminomethyl]-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 952.11 g/mol, XLogP of 6.55, 6 rotatable bonds, 6 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for [(7S,11R,12R,13R,14S,15S,16S,17S,18S)-26-[[(2R,6S)-4-[(2-cyanophenyl)methyl]-2,6-dimethylpiperazin-1-yl]iminomethyl]-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 137054491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).