[(7S,11R,12R,13S,14S,15S,16S,17S,18S)-26-[[(3R,5S)-4-benzyl-3,5-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

C51H66N4O12 — CID 137054565

About [(7S,11R,12R,13S,14S,15S,16S,17S,18S)-26-[[(3R,5S)-4-benzyl-3,5-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,13S,14S,15S,16S,17S,18S)-26-[[(3R,5S)-4-benzyl-3,5-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 137054565) has the molecular formula C51H66N4O12 and a molecular weight of 927.10 g/mol. Its IUPAC name is [(7S,11R,12R,13S,14S,15S,16S,17S,18S)-26-[[(3R,5S)-4-benzyl-3,5-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,13S,14S,15S,16S,17S,18S)-26-[[(3R,5S)-4-benzyl-3,5-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: 137054565
• Molecular Formula: C51H66N4O12
• Molecular Weight: 927.10 g/mol
• Exact Mass: 926.47
• IUPAC Name: [(7S,11R,12R,13S,14S,15S,16S,17S,18S)-26-[[(3R,5S)-4-benzyl-3,5-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=NN5C[C@@H](C)N(Cc6ccccc6)[C@@H](C)C5)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/C51H66N4O12/c1-26-16-15-17-27(2)50(63)53-41-36(22-52-54-23-28(3)55(29(4)24-54)25-35-18-13-12-14-19-35)45(60)38-39(46(41)61)44(59)33(8)48-40(38)49(62)51(10,67-48)65-21-20-37(64-11)30(5)47(66-34(9)56)32(7)43(58)31(6)42(26)57/h12-22,26,28-32,37,42-43,47,57-61H,23-25H2,1-11H3,(H,53,63)/t26-,28-,29+,30+,31-,32-,37+,42-,43-,47+,51-/m0/s1
• InChIKey: USKXDWRLKNHRKW-WFFCMLKFSA-N
• XLogP: 6.68
• TPSA: 220.15 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 15
• Rotatable Bonds: 6
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	927.10
LogP ≤ 5	6.68
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	15

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,13S,14S,15S,16S,17S,18S)-26-[[(3R,5S)-4-benzyl-3,5-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,13S,14S,15S,16S,17S,18S)-26-[[(3R,5S)-4-benzyl-3,5-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 137054565) is [(7S,11R,12R,13S,14S,15S,16S,17S,18S)-26-[[(3R,5S)-4-benzyl-3,5-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,13S,14S,15S,16S,17S,18S)-26-[[(3R,5S)-4-benzyl-3,5-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,13S,14S,15S,16S,17S,18S)-26-[[(3R,5S)-4-benzyl-3,5-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=NN5C[C@@H](C)N(Cc6ccccc6)[C@@H](C)C5)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,13S,14S,15S,16S,17S,18S)-26-[[(3R,5S)-4-benzyl-3,5-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 USKXDWRLKNHRKW-WFFCMLKFSA-N. The full InChI is InChI=1S/C51H66N4O12/c1-26-16-15-17-27(2)50(63)53-41-36(22-52-54-23-28(3)55(29(4)24-54)25-35-18-13-12-14-19-35)45(60)38-39(46(41)61)44(59)33(8)48-40(38)49(62)51(10,67-48)65-21-20-37(64-11)30(5)47(66-34(9)56)32(7)43(58)31(6)42(26)57/h12-22,26,28-32,37,42-43,47,57-61H,23-25H2,1-11H3,(H,53,63)/t26-,28-,29+,30+,31-,32-,37+,42-,43-,47+,51-/m0/s1.

What are the key properties of [(7S,11R,12R,13S,14S,15S,16S,17S,18S)-26-[[(3R,5S)-4-benzyl-3,5-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,13S,14S,15S,16S,17S,18S)-26-[[(3R,5S)-4-benzyl-3,5-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 927.10 g/mol, XLogP of 6.68, 6 rotatable bonds, 6 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for [(7S,11R,12R,13S,14S,15S,16S,17S,18S)-26-[[(3R,5S)-4-benzyl-3,5-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 137054565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).