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

C51H66N4O13 — CID 137054406

About [(7S,11S,12S,13R,14R,15R,16R,17R,18S)-2,15,17,27,29-pentahydroxy-11-methoxy-26-[[4-[(3-methoxyphenyl)methyl]-1,4-diazepan-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,18S)-2,15,17,27,29-pentahydroxy-11-methoxy-26-[[4-[(3-methoxyphenyl)methyl]-1,4-diazepan-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 137054406) has the molecular formula C51H66N4O13 and a molecular weight of 943.10 g/mol. Its IUPAC name is [(7S,11S,12S,13R,14R,15R,16R,17R,18S)-2,15,17,27,29-pentahydroxy-11-methoxy-26-[[4-[(3-methoxyphenyl)methyl]-1,4-diazepan-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,18S)-2,15,17,27,29-pentahydroxy-11-methoxy-26-[[4-[(3-methoxyphenyl)methyl]-1,4-diazepan-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: 137054406
• Molecular Formula: C51H66N4O13
• Molecular Weight: 943.10 g/mol
• Exact Mass: 942.46
• IUPAC Name: [(7S,11S,12S,13R,14R,15R,16R,17R,18S)-2,15,17,27,29-pentahydroxy-11-methoxy-26-[[4-[(3-methoxyphenyl)methyl]-1,4-diazepan-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(CN2CCCN(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)CC2)c1
• InChI: InChI=1S/C51H66N4O13/c1-27-14-11-15-28(2)50(63)53-41-36(25-52-55-20-13-19-54(21-22-55)26-34-16-12-17-35(24-34)64-9)45(60)38-39(46(41)61)44(59)32(6)48-40(38)49(62)51(8,68-48)66-23-18-37(65-10)29(3)47(67-33(7)56)31(5)43(58)30(4)42(27)57/h11-12,14-18,23-25,27,29-31,37,42-43,47,57-61H,13,19-22,26H2,1-10H3,(H,53,63)/t27-,29-,30+,31+,37-,42+,43+,47-,51-/m0/s1
• InChIKey: IRVMSDPRGWVUEJ-RUJSZIHSSA-N
• XLogP: 6.30
• TPSA: 229.38 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 16
• Rotatable Bonds: 7
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	943.10
LogP ≤ 5	6.30
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,18S)-2,15,17,27,29-pentahydroxy-11-methoxy-26-[[4-[(3-methoxyphenyl)methyl]-1,4-diazepan-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,18S)-2,15,17,27,29-pentahydroxy-11-methoxy-26-[[4-[(3-methoxyphenyl)methyl]-1,4-diazepan-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 137054406) is [(7S,11S,12S,13R,14R,15R,16R,17R,18S)-2,15,17,27,29-pentahydroxy-11-methoxy-26-[[4-[(3-methoxyphenyl)methyl]-1,4-diazepan-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,18S)-2,15,17,27,29-pentahydroxy-11-methoxy-26-[[4-[(3-methoxyphenyl)methyl]-1,4-diazepan-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,18S)-2,15,17,27,29-pentahydroxy-11-methoxy-26-[[4-[(3-methoxyphenyl)methyl]-1,4-diazepan-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(CN2CCCN(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)CC2)c1.

What is the InChIKey of [(7S,11S,12S,13R,14R,15R,16R,17R,18S)-2,15,17,27,29-pentahydroxy-11-methoxy-26-[[4-[(3-methoxyphenyl)methyl]-1,4-diazepan-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 IRVMSDPRGWVUEJ-RUJSZIHSSA-N. The full InChI is InChI=1S/C51H66N4O13/c1-27-14-11-15-28(2)50(63)53-41-36(25-52-55-20-13-19-54(21-22-55)26-34-16-12-17-35(24-34)64-9)45(60)38-39(46(41)61)44(59)32(6)48-40(38)49(62)51(8,68-48)66-23-18-37(65-10)29(3)47(67-33(7)56)31(5)43(58)30(4)42(27)57/h11-12,14-18,23-25,27,29-31,37,42-43,47,57-61H,13,19-22,26H2,1-10H3,(H,53,63)/t27-,29-,30+,31+,37-,42+,43+,47-,51-/m0/s1.

What are the key properties of [(7S,11S,12S,13R,14R,15R,16R,17R,18S)-2,15,17,27,29-pentahydroxy-11-methoxy-26-[[4-[(3-methoxyphenyl)methyl]-1,4-diazepan-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,18S)-2,15,17,27,29-pentahydroxy-11-methoxy-26-[[4-[(3-methoxyphenyl)methyl]-1,4-diazepan-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 943.10 g/mol, XLogP of 6.30, 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,18S)-2,15,17,27,29-pentahydroxy-11-methoxy-26-[[4-[(3-methoxyphenyl)methyl]-1,4-diazepan-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 137054406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).