1-[4-[(7S,9E,11S,12R,13R,14R,15R,16R,17S,18S,19E,21Z)-13-acetyloxy-2,6,15,17-tetrahydroxy-3,7,11,12,14,16,18,22-octamethyl-23,32,37-trioxo-8,27,38-trioxa-24,34-diazahexacyclo[23.11.1.14,7.05,36.026,35.028,33]octatriaconta-1,3,5,9,19,21,25,28,30,33,35-undecaen-30-yl]piperazin-1-yl]ethenoxymethyl 7-formyl-5,8-dioxooctanoate

C59H70N4O18 — CID 135985379

About 1-[4-[(7S,9E,11S,12R,13R,14R,15R,16R,17S,18S,19E,21Z)-13-acetyloxy-2,6,15,17-tetrahydroxy-3,7,11,12,14,16,18,22-octamethyl-23,32,37-trioxo-8,27,38-trioxa-24,34-diazahexacyclo[23.11.1.14,7.05,36.026,35.028,33]octatriaconta-1,3,5,9,19,21,25,28,30,33,35-undecaen-30-yl]piperazin-1-yl]ethenoxymethyl 7-formyl-5,8-dioxooctanoate

1-[4-[(7S,9E,11S,12R,13R,14R,15R,16R,17S,18S,19E,21Z)-13-acetyloxy-2,6,15,17-tetrahydroxy-3,7,11,12,14,16,18,22-octamethyl-23,32,37-trioxo-8,27,38-trioxa-24,34-diazahexacyclo[23.11.1.14,7.05,36.026,35.028,33]octatriaconta-1,3,5,9,19,21,25,28,30,33,35-undecaen-30-yl]piperazin-1-yl]ethenoxymethyl 7-formyl-5,8-dioxooctanoate (PubChem CID 135985379) has the molecular formula C59H70N4O18 and a molecular weight of 1123.22 g/mol. Its IUPAC name is 1-[4-[(7S,9E,11S,12R,13R,14R,15R,16R,17S,18S,19E,21Z)-13-acetyloxy-2,6,15,17-tetrahydroxy-3,7,11,12,14,16,18,22-octamethyl-23,32,37-trioxo-8,27,38-trioxa-24,34-diazahexacyclo[23.11.1.14,7.05,36.026,35.028,33]octatriaconta-1,3,5,9,19,21,25,28,30,33,35-undecaen-30-yl]piperazin-1-yl]ethenoxymethyl 7-formyl-5,8-dioxooctanoate.

Molecular Properties

• Compound Name: 1-[4-[(7S,9E,11S,12R,13R,14R,15R,16R,17S,18S,19E,21Z)-13-acetyloxy-2,6,15,17-tetrahydroxy-3,7,11,12,14,16,18,22-octamethyl-23,32,37-trioxo-8,27,38-trioxa-24,34-diazahexacyclo[23.11.1.14,7.05,36.026,35.028,33]octatriaconta-1,3,5,9,19,21,25,28,30,33,35-undecaen-30-yl]piperazin-1-yl]ethenoxymethyl 7-formyl-5,8-dioxooctanoate
• PubChem CID: 135985379
• Molecular Formula: C59H70N4O18
• Molecular Weight: 1123.22 g/mol
• Exact Mass: 1122.47
• IUPAC Name: 1-[4-[(7S,9E,11S,12R,13R,14R,15R,16R,17S,18S,19E,21Z)-13-acetyloxy-2,6,15,17-tetrahydroxy-3,7,11,12,14,16,18,22-octamethyl-23,32,37-trioxo-8,27,38-trioxa-24,34-diazahexacyclo[23.11.1.14,7.05,36.026,35.028,33]octatriaconta-1,3,5,9,19,21,25,28,30,33,35-undecaen-30-yl]piperazin-1-yl]ethenoxymethyl 7-formyl-5,8-dioxooctanoate
• SMILES: C=C(OCOC(=O)CCCC(=O)CC(C=O)C=O)N1CCN(c2cc(=O)c3nc4c(oc3c2)c2c(=O)c3c(O)c(C)c5c(c34)=C(O)[C@@](C)(O/C=C/[C@H](C)[C@@H](C)[C@@H](OC(C)=O)[C@H](C)[C@H](O)[C@H](C)[C@@H](O)[C@@H](C)/C=C/C=C(/C)C(=O)N2)O5)CC1
• InChI: InChI=1S/C59H70N4O18/c1-29-17-22-78-59(10)57(74)46-44-45(52(72)35(7)55(46)81-59)53(73)49(61-58(75)31(3)14-11-13-30(2)50(70)33(5)51(71)34(6)54(32(29)4)79-37(9)66)56-48(44)60-47-41(68)24-39(25-42(47)80-56)63-20-18-62(19-21-63)36(8)76-28-77-43(69)16-12-15-40(67)23-38(26-64)27-65/h11,13-14,17,22,24-27,29-30,32-34,38,50-51,54,70-72,74H,8,12,15-16,18-21,23,28H2,1-7,9-10H3,(H,61,75)/b13-11+,22-17+,31-14-/t29-,30-,32+,33+,34+,50-,51+,54+,59-/m0/s1
• InChIKey: XJABJOZACBNTMD-QDKIRLKHSA-N
• XLogP: 5.44
• TPSA: 308.17 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 21
• Rotatable Bonds: 14
• Heavy Atoms: 81
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1123.22
LogP ≤ 5	5.44
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	21

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(7S,9E,11S,12R,13R,14R,15R,16R,17S,18S,19E,21Z)-13-acetyloxy-2,6,15,17-tetrahydroxy-3,7,11,12,14,16,18,22-octamethyl-23,32,37-trioxo-8,27,38-trioxa-24,34-diazahexacyclo[23.11.1.14,7.05,36.026,35.028,33]octatriaconta-1,3,5,9,19,21,25,28,30,33,35-undecaen-30-yl]piperazin-1-yl]ethenoxymethyl 7-formyl-5,8-dioxooctanoate?

The IUPAC name of 1-[4-[(7S,9E,11S,12R,13R,14R,15R,16R,17S,18S,19E,21Z)-13-acetyloxy-2,6,15,17-tetrahydroxy-3,7,11,12,14,16,18,22-octamethyl-23,32,37-trioxo-8,27,38-trioxa-24,34-diazahexacyclo[23.11.1.14,7.05,36.026,35.028,33]octatriaconta-1,3,5,9,19,21,25,28,30,33,35-undecaen-30-yl]piperazin-1-yl]ethenoxymethyl 7-formyl-5,8-dioxooctanoate (CID 135985379) is 1-[4-[(7S,9E,11S,12R,13R,14R,15R,16R,17S,18S,19E,21Z)-13-acetyloxy-2,6,15,17-tetrahydroxy-3,7,11,12,14,16,18,22-octamethyl-23,32,37-trioxo-8,27,38-trioxa-24,34-diazahexacyclo[23.11.1.14,7.05,36.026,35.028,33]octatriaconta-1,3,5,9,19,21,25,28,30,33,35-undecaen-30-yl]piperazin-1-yl]ethenoxymethyl 7-formyl-5,8-dioxooctanoate.

What is the SMILES notation for 1-[4-[(7S,9E,11S,12R,13R,14R,15R,16R,17S,18S,19E,21Z)-13-acetyloxy-2,6,15,17-tetrahydroxy-3,7,11,12,14,16,18,22-octamethyl-23,32,37-trioxo-8,27,38-trioxa-24,34-diazahexacyclo[23.11.1.14,7.05,36.026,35.028,33]octatriaconta-1,3,5,9,19,21,25,28,30,33,35-undecaen-30-yl]piperazin-1-yl]ethenoxymethyl 7-formyl-5,8-dioxooctanoate?

The canonical SMILES for 1-[4-[(7S,9E,11S,12R,13R,14R,15R,16R,17S,18S,19E,21Z)-13-acetyloxy-2,6,15,17-tetrahydroxy-3,7,11,12,14,16,18,22-octamethyl-23,32,37-trioxo-8,27,38-trioxa-24,34-diazahexacyclo[23.11.1.14,7.05,36.026,35.028,33]octatriaconta-1,3,5,9,19,21,25,28,30,33,35-undecaen-30-yl]piperazin-1-yl]ethenoxymethyl 7-formyl-5,8-dioxooctanoate is C=C(OCOC(=O)CCCC(=O)CC(C=O)C=O)N1CCN(c2cc(=O)c3nc4c(oc3c2)c2c(=O)c3c(O)c(C)c5c(c34)=C(O)[C@@](C)(O/C=C/[C@H](C)[C@@H](C)[C@@H](OC(C)=O)[C@H](C)[C@H](O)[C@H](C)[C@@H](O)[C@@H](C)/C=C/C=C(/C)C(=O)N2)O5)CC1.

What is the InChIKey of 1-[4-[(7S,9E,11S,12R,13R,14R,15R,16R,17S,18S,19E,21Z)-13-acetyloxy-2,6,15,17-tetrahydroxy-3,7,11,12,14,16,18,22-octamethyl-23,32,37-trioxo-8,27,38-trioxa-24,34-diazahexacyclo[23.11.1.14,7.05,36.026,35.028,33]octatriaconta-1,3,5,9,19,21,25,28,30,33,35-undecaen-30-yl]piperazin-1-yl]ethenoxymethyl 7-formyl-5,8-dioxooctanoate?

The InChIKey is XJABJOZACBNTMD-QDKIRLKHSA-N. The full InChI is InChI=1S/C59H70N4O18/c1-29-17-22-78-59(10)57(74)46-44-45(52(72)35(7)55(46)81-59)53(73)49(61-58(75)31(3)14-11-13-30(2)50(70)33(5)51(71)34(6)54(32(29)4)79-37(9)66)56-48(44)60-47-41(68)24-39(25-42(47)80-56)63-20-18-62(19-21-63)36(8)76-28-77-43(69)16-12-15-40(67)23-38(26-64)27-65/h11,13-14,17,22,24-27,29-30,32-34,38,50-51,54,70-72,74H,8,12,15-16,18-21,23,28H2,1-7,9-10H3,(H,61,75)/b13-11+,22-17+,31-14-/t29-,30-,32+,33+,34+,50-,51+,54+,59-/m0/s1.

What are the key properties of 1-[4-[(7S,9E,11S,12R,13R,14R,15R,16R,17S,18S,19E,21Z)-13-acetyloxy-2,6,15,17-tetrahydroxy-3,7,11,12,14,16,18,22-octamethyl-23,32,37-trioxo-8,27,38-trioxa-24,34-diazahexacyclo[23.11.1.14,7.05,36.026,35.028,33]octatriaconta-1,3,5,9,19,21,25,28,30,33,35-undecaen-30-yl]piperazin-1-yl]ethenoxymethyl 7-formyl-5,8-dioxooctanoate?

1-[4-[(7S,9E,11S,12R,13R,14R,15R,16R,17S,18S,19E,21Z)-13-acetyloxy-2,6,15,17-tetrahydroxy-3,7,11,12,14,16,18,22-octamethyl-23,32,37-trioxo-8,27,38-trioxa-24,34-diazahexacyclo[23.11.1.14,7.05,36.026,35.028,33]octatriaconta-1,3,5,9,19,21,25,28,30,33,35-undecaen-30-yl]piperazin-1-yl]ethenoxymethyl 7-formyl-5,8-dioxooctanoate has a molecular weight of 1123.22 g/mol, XLogP of 5.44, 14 rotatable bonds, 5 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[(7S,9E,11S,12R,13R,14R,15R,16R,17S,18S,19E,21Z)-13-acetyloxy-2,6,15,17-tetrahydroxy-3,7,11,12,14,16,18,22-octamethyl-23,32,37-trioxo-8,27,38-trioxa-24,34-diazahexacyclo[23.11.1.14,7.05,36.026,35.028,33]octatriaconta-1,3,5,9,19,21,25,28,30,33,35-undecaen-30-yl]piperazin-1-yl]ethenoxymethyl 7-formyl-5,8-dioxooctanoate is sourced from PubChem (CID 135985379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).