[(7S,9E,11S,12R,13R,14R,15R,16R,17S,18S,19E,21Z)-6,15,17,37-tetrahydroxy-7,11,12,14,16,18,22-heptamethyl-30-(4-methylpiperidin-1-yl)-2,23,32-trioxo-8,27,38-trioxa-24,34-diazahexacyclo[23.11.1.14,7.05,36.026,35.028,33]octatriaconta-1(36),3,5,9,19,21,25(37),26(35),28,30,33-undecaen-13-yl] acetate;[(7S,9E,11S,12R,13R,14R,15R,16R,17S,18S,19E,21Z)-6,15,17,37-tetrahydroxy-7,11,12,14,16,18,22-heptamethyl-2,23,32-trioxo-30-piperidin-1-yl-8,27,38-trioxa-24,34-diazahexacyclo[23.11.1.14,7.05,36.026,35.028,33]octatriaconta-1(36),3,5,9,19,21,25(37),26(35),28,30,33-undecaen-13-yl] acetate

C95H112N6O24 — CID 158698722

About [(7S,9E,11S,12R,13R,14R,15R,16R,17S,18S,19E,21Z)-6,15,17,37-tetrahydroxy-7,11,12,14,16,18,22-heptamethyl-30-(4-methylpiperidin-1-yl)-2,23,32-trioxo-8,27,38-trioxa-24,34-diazahexacyclo[23.11.1.14,7.05,36.026,35.028,33]octatriaconta-1(36),3,5,9,19,21,25(37),26(35),28,30,33-undecaen-13-yl] acetate;[(7S,9E,11S,12R,13R,14R,15R,16R,17S,18S,19E,21Z)-6,15,17,37-tetrahydroxy-7,11,12,14,16,18,22-heptamethyl-2,23,32-trioxo-30-piperidin-1-yl-8,27,38-trioxa-24,34-diazahexacyclo[23.11.1.14,7.05,36.026,35.028,33]octatriaconta-1(36),3,5,9,19,21,25(37),26(35),28,30,33-undecaen-13-yl] acetate

[(7S,9E,11S,12R,13R,14R,15R,16R,17S,18S,19E,21Z)-6,15,17,37-tetrahydroxy-7,11,12,14,16,18,22-heptamethyl-30-(4-methylpiperidin-1-yl)-2,23,32-trioxo-8,27,38-trioxa-24,34-diazahexacyclo[23.11.1.14,7.05,36.026,35.028,33]octatriaconta-1(36),3,5,9,19,21,25(37),26(35),28,30,33-undecaen-13-yl] acetate;[(7S,9E,11S,12R,13R,14R,15R,16R,17S,18S,19E,21Z)-6,15,17,37-tetrahydroxy-7,11,12,14,16,18,22-heptamethyl-2,23,32-trioxo-30-piperidin-1-yl-8,27,38-trioxa-24,34-diazahexacyclo[23.11.1.14,7.05,36.026,35.028,33]octatriaconta-1(36),3,5,9,19,21,25(37),26(35),28,30,33-undecaen-13-yl] acetate (PubChem CID 158698722) has the molecular formula C95H112N6O24 and a molecular weight of 1721.96 g/mol. Its IUPAC name is [(7S,9E,11S,12R,13R,14R,15R,16R,17S,18S,19E,21Z)-6,15,17,37-tetrahydroxy-7,11,12,14,16,18,22-heptamethyl-30-(4-methylpiperidin-1-yl)-2,23,32-trioxo-8,27,38-trioxa-24,34-diazahexacyclo[23.11.1.14,7.05,36.026,35.028,33]octatriaconta-1(36),3,5,9,19,21,25(37),26(35),28,30,33-undecaen-13-yl] acetate;[(7S,9E,11S,12R,13R,14R,15R,16R,17S,18S,19E,21Z)-6,15,17,37-tetrahydroxy-7,11,12,14,16,18,22-heptamethyl-2,23,32-trioxo-30-piperidin-1-yl-8,27,38-trioxa-24,34-diazahexacyclo[23.11.1.14,7.05,36.026,35.028,33]octatriaconta-1(36),3,5,9,19,21,25(37),26(35),28,30,33-undecaen-13-yl] acetate.

Molecular Properties

• Compound Name: [(7S,9E,11S,12R,13R,14R,15R,16R,17S,18S,19E,21Z)-6,15,17,37-tetrahydroxy-7,11,12,14,16,18,22-heptamethyl-30-(4-methylpiperidin-1-yl)-2,23,32-trioxo-8,27,38-trioxa-24,34-diazahexacyclo[23.11.1.14,7.05,36.026,35.028,33]octatriaconta-1(36),3,5,9,19,21,25(37),26(35),28,30,33-undecaen-13-yl] acetate;[(7S,9E,11S,12R,13R,14R,15R,16R,17S,18S,19E,21Z)-6,15,17,37-tetrahydroxy-7,11,12,14,16,18,22-heptamethyl-2,23,32-trioxo-30-piperidin-1-yl-8,27,38-trioxa-24,34-diazahexacyclo[23.11.1.14,7.05,36.026,35.028,33]octatriaconta-1(36),3,5,9,19,21,25(37),26(35),28,30,33-undecaen-13-yl] acetate
• PubChem CID: 158698722
• Molecular Formula: C95H112N6O24
• Molecular Weight: 1721.96 g/mol
• Exact Mass: 1720.77
• IUPAC Name: [(7S,9E,11S,12R,13R,14R,15R,16R,17S,18S,19E,21Z)-6,15,17,37-tetrahydroxy-7,11,12,14,16,18,22-heptamethyl-30-(4-methylpiperidin-1-yl)-2,23,32-trioxo-8,27,38-trioxa-24,34-diazahexacyclo[23.11.1.14,7.05,36.026,35.028,33]octatriaconta-1(36),3,5,9,19,21,25(37),26(35),28,30,33-undecaen-13-yl] acetate;[(7S,9E,11S,12R,13R,14R,15R,16R,17S,18S,19E,21Z)-6,15,17,37-tetrahydroxy-7,11,12,14,16,18,22-heptamethyl-2,23,32-trioxo-30-piperidin-1-yl-8,27,38-trioxa-24,34-diazahexacyclo[23.11.1.14,7.05,36.026,35.028,33]octatriaconta-1(36),3,5,9,19,21,25(37),26(35),28,30,33-undecaen-13-yl] acetate
• SMILES: CC(=O)O[C@H]1[C@H](C)[C@H](O)[C@H](C)[C@@H](O)[C@@H](C)/C=C/C=C(/C)C(=O)Nc2c(O)c3c(=O)cc4c(c3c3nc5c(=O)cc(N6CCC(C)CC6)cc5oc23)=C(O)[C@@](C)(O/C=C/[C@H](C)[C@H]1C)O4.CC(=O)O[C@H]1[C@H](C)[C@H](O)[C@H](C)[C@@H](O)[C@@H](C)/C=C/C=C(/C)C(=O)Nc2c(O)c3c(=O)cc4c(c3c3nc5c(=O)cc(N6CCCCC6)cc5oc23)=C(O)[C@@](C)(O/C=C/[C@H](C)[C@H]1C)O4
• InChI: InChI=1S/C48H57N3O12.C47H55N3O12/c1-22-13-16-51(17-14-22)30-19-32(54)38-34(20-30)62-45-39(49-38)37-35-31(53)21-33-36(37)46(58)48(9,63-33)60-18-15-23(2)26(5)44(61-29(8)52)28(7)42(56)27(6)41(55)24(3)11-10-12-25(4)47(59)50-40(45)43(35)57;1-22-15-18-59-47(8)45(57)35-32(62-47)21-30(52)34-36(35)38-44(61-33-20-29(19-31(53)37(33)48-38)50-16-10-9-11-17-50)39(42(34)56)49-46(58)24(3)14-12-13-23(2)40(54)26(5)41(55)27(6)43(25(22)4)60-28(7)51/h10-12,15,18-24,26-28,41-42,44,55-58H,13-14,16-17H2,1-9H3,(H,50,59);12-15,18-23,25-27,40-41,43,54-57H,9-11,16-17H2,1-8H3,(H,49,58)/b11-10+,18-15+,25-12-;13-12+,18-15+,24-14-/t23-,24-,26+,27+,28+,41-,42+,44+,48-;22-,23-,25+,26+,27+,40-,41+,43+,47-/m00/s1
• InChIKey: PPFUFCZTRRFRAT-WQTUGUPHSA-N
• XLogP: 11.97
• TPSA: 436.38 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 28
• Rotatable Bonds: 4
• Heavy Atoms: 125
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1721.96
LogP ≤ 5	11.97
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	28

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(7S,9E,11S,12R,13R,14R,15R,16R,17S,18S,19E,21Z)-6,15,17,37-tetrahydroxy-7,11,12,14,16,18,22-heptamethyl-30-(4-methylpiperidin-1-yl)-2,23,32-trioxo-8,27,38-trioxa-24,34-diazahexacyclo[23.11.1.14,7.05,36.026,35.028,33]octatriaconta-1(36),3,5,9,19,21,25(37),26(35),28,30,33-undecaen-13-yl] acetate;[(7S,9E,11S,12R,13R,14R,15R,16R,17S,18S,19E,21Z)-6,15,17,37-tetrahydroxy-7,11,12,14,16,18,22-heptamethyl-2,23,32-trioxo-30-piperidin-1-yl-8,27,38-trioxa-24,34-diazahexacyclo[23.11.1.14,7.05,36.026,35.028,33]octatriaconta-1(36),3,5,9,19,21,25(37),26(35),28,30,33-undecaen-13-yl] acetate?

The IUPAC name of [(7S,9E,11S,12R,13R,14R,15R,16R,17S,18S,19E,21Z)-6,15,17,37-tetrahydroxy-7,11,12,14,16,18,22-heptamethyl-30-(4-methylpiperidin-1-yl)-2,23,32-trioxo-8,27,38-trioxa-24,34-diazahexacyclo[23.11.1.14,7.05,36.026,35.028,33]octatriaconta-1(36),3,5,9,19,21,25(37),26(35),28,30,33-undecaen-13-yl] acetate;[(7S,9E,11S,12R,13R,14R,15R,16R,17S,18S,19E,21Z)-6,15,17,37-tetrahydroxy-7,11,12,14,16,18,22-heptamethyl-2,23,32-trioxo-30-piperidin-1-yl-8,27,38-trioxa-24,34-diazahexacyclo[23.11.1.14,7.05,36.026,35.028,33]octatriaconta-1(36),3,5,9,19,21,25(37),26(35),28,30,33-undecaen-13-yl] acetate (CID 158698722) is [(7S,9E,11S,12R,13R,14R,15R,16R,17S,18S,19E,21Z)-6,15,17,37-tetrahydroxy-7,11,12,14,16,18,22-heptamethyl-30-(4-methylpiperidin-1-yl)-2,23,32-trioxo-8,27,38-trioxa-24,34-diazahexacyclo[23.11.1.14,7.05,36.026,35.028,33]octatriaconta-1(36),3,5,9,19,21,25(37),26(35),28,30,33-undecaen-13-yl] acetate;[(7S,9E,11S,12R,13R,14R,15R,16R,17S,18S,19E,21Z)-6,15,17,37-tetrahydroxy-7,11,12,14,16,18,22-heptamethyl-2,23,32-trioxo-30-piperidin-1-yl-8,27,38-trioxa-24,34-diazahexacyclo[23.11.1.14,7.05,36.026,35.028,33]octatriaconta-1(36),3,5,9,19,21,25(37),26(35),28,30,33-undecaen-13-yl] acetate.

What is the SMILES notation for [(7S,9E,11S,12R,13R,14R,15R,16R,17S,18S,19E,21Z)-6,15,17,37-tetrahydroxy-7,11,12,14,16,18,22-heptamethyl-30-(4-methylpiperidin-1-yl)-2,23,32-trioxo-8,27,38-trioxa-24,34-diazahexacyclo[23.11.1.14,7.05,36.026,35.028,33]octatriaconta-1(36),3,5,9,19,21,25(37),26(35),28,30,33-undecaen-13-yl] acetate;[(7S,9E,11S,12R,13R,14R,15R,16R,17S,18S,19E,21Z)-6,15,17,37-tetrahydroxy-7,11,12,14,16,18,22-heptamethyl-2,23,32-trioxo-30-piperidin-1-yl-8,27,38-trioxa-24,34-diazahexacyclo[23.11.1.14,7.05,36.026,35.028,33]octatriaconta-1(36),3,5,9,19,21,25(37),26(35),28,30,33-undecaen-13-yl] acetate?

The canonical SMILES for [(7S,9E,11S,12R,13R,14R,15R,16R,17S,18S,19E,21Z)-6,15,17,37-tetrahydroxy-7,11,12,14,16,18,22-heptamethyl-30-(4-methylpiperidin-1-yl)-2,23,32-trioxo-8,27,38-trioxa-24,34-diazahexacyclo[23.11.1.14,7.05,36.026,35.028,33]octatriaconta-1(36),3,5,9,19,21,25(37),26(35),28,30,33-undecaen-13-yl] acetate;[(7S,9E,11S,12R,13R,14R,15R,16R,17S,18S,19E,21Z)-6,15,17,37-tetrahydroxy-7,11,12,14,16,18,22-heptamethyl-2,23,32-trioxo-30-piperidin-1-yl-8,27,38-trioxa-24,34-diazahexacyclo[23.11.1.14,7.05,36.026,35.028,33]octatriaconta-1(36),3,5,9,19,21,25(37),26(35),28,30,33-undecaen-13-yl] acetate is CC(=O)O[C@H]1[C@H](C)[C@H](O)[C@H](C)[C@@H](O)[C@@H](C)/C=C/C=C(/C)C(=O)Nc2c(O)c3c(=O)cc4c(c3c3nc5c(=O)cc(N6CCC(C)CC6)cc5oc23)=C(O)[C@@](C)(O/C=C/[C@H](C)[C@H]1C)O4.CC(=O)O[C@H]1[C@H](C)[C@H](O)[C@H](C)[C@@H](O)[C@@H](C)/C=C/C=C(/C)C(=O)Nc2c(O)c3c(=O)cc4c(c3c3nc5c(=O)cc(N6CCCCC6)cc5oc23)=C(O)[C@@](C)(O/C=C/[C@H](C)[C@H]1C)O4.

What is the InChIKey of [(7S,9E,11S,12R,13R,14R,15R,16R,17S,18S,19E,21Z)-6,15,17,37-tetrahydroxy-7,11,12,14,16,18,22-heptamethyl-30-(4-methylpiperidin-1-yl)-2,23,32-trioxo-8,27,38-trioxa-24,34-diazahexacyclo[23.11.1.14,7.05,36.026,35.028,33]octatriaconta-1(36),3,5,9,19,21,25(37),26(35),28,30,33-undecaen-13-yl] acetate;[(7S,9E,11S,12R,13R,14R,15R,16R,17S,18S,19E,21Z)-6,15,17,37-tetrahydroxy-7,11,12,14,16,18,22-heptamethyl-2,23,32-trioxo-30-piperidin-1-yl-8,27,38-trioxa-24,34-diazahexacyclo[23.11.1.14,7.05,36.026,35.028,33]octatriaconta-1(36),3,5,9,19,21,25(37),26(35),28,30,33-undecaen-13-yl] acetate?

The InChIKey is PPFUFCZTRRFRAT-WQTUGUPHSA-N. The full InChI is InChI=1S/C48H57N3O12.C47H55N3O12/c1-22-13-16-51(17-14-22)30-19-32(54)38-34(20-30)62-45-39(49-38)37-35-31(53)21-33-36(37)46(58)48(9,63-33)60-18-15-23(2)26(5)44(61-29(8)52)28(7)42(56)27(6)41(55)24(3)11-10-12-25(4)47(59)50-40(45)43(35)57;1-22-15-18-59-47(8)45(57)35-32(62-47)21-30(52)34-36(35)38-44(61-33-20-29(19-31(53)37(33)48-38)50-16-10-9-11-17-50)39(42(34)56)49-46(58)24(3)14-12-13-23(2)40(54)26(5)41(55)27(6)43(25(22)4)60-28(7)51/h10-12,15,18-24,26-28,41-42,44,55-58H,13-14,16-17H2,1-9H3,(H,50,59);12-15,18-23,25-27,40-41,43,54-57H,9-11,16-17H2,1-8H3,(H,49,58)/b11-10+,18-15+,25-12-;13-12+,18-15+,24-14-/t23-,24-,26+,27+,28+,41-,42+,44+,48-;22-,23-,25+,26+,27+,40-,41+,43+,47-/m00/s1.

What are the key properties of [(7S,9E,11S,12R,13R,14R,15R,16R,17S,18S,19E,21Z)-6,15,17,37-tetrahydroxy-7,11,12,14,16,18,22-heptamethyl-30-(4-methylpiperidin-1-yl)-2,23,32-trioxo-8,27,38-trioxa-24,34-diazahexacyclo[23.11.1.14,7.05,36.026,35.028,33]octatriaconta-1(36),3,5,9,19,21,25(37),26(35),28,30,33-undecaen-13-yl] acetate;[(7S,9E,11S,12R,13R,14R,15R,16R,17S,18S,19E,21Z)-6,15,17,37-tetrahydroxy-7,11,12,14,16,18,22-heptamethyl-2,23,32-trioxo-30-piperidin-1-yl-8,27,38-trioxa-24,34-diazahexacyclo[23.11.1.14,7.05,36.026,35.028,33]octatriaconta-1(36),3,5,9,19,21,25(37),26(35),28,30,33-undecaen-13-yl] acetate?

[(7S,9E,11S,12R,13R,14R,15R,16R,17S,18S,19E,21Z)-6,15,17,37-tetrahydroxy-7,11,12,14,16,18,22-heptamethyl-30-(4-methylpiperidin-1-yl)-2,23,32-trioxo-8,27,38-trioxa-24,34-diazahexacyclo[23.11.1.14,7.05,36.026,35.028,33]octatriaconta-1(36),3,5,9,19,21,25(37),26(35),28,30,33-undecaen-13-yl] acetate;[(7S,9E,11S,12R,13R,14R,15R,16R,17S,18S,19E,21Z)-6,15,17,37-tetrahydroxy-7,11,12,14,16,18,22-heptamethyl-2,23,32-trioxo-30-piperidin-1-yl-8,27,38-trioxa-24,34-diazahexacyclo[23.11.1.14,7.05,36.026,35.028,33]octatriaconta-1(36),3,5,9,19,21,25(37),26(35),28,30,33-undecaen-13-yl] acetate has a molecular weight of 1721.96 g/mol, XLogP of 11.97, 4 rotatable bonds, 10 hydrogen bond donors, and 28 hydrogen bond acceptors.

Where does this data come from?

All data for [(7S,9E,11S,12R,13R,14R,15R,16R,17S,18S,19E,21Z)-6,15,17,37-tetrahydroxy-7,11,12,14,16,18,22-heptamethyl-30-(4-methylpiperidin-1-yl)-2,23,32-trioxo-8,27,38-trioxa-24,34-diazahexacyclo[23.11.1.14,7.05,36.026,35.028,33]octatriaconta-1(36),3,5,9,19,21,25(37),26(35),28,30,33-undecaen-13-yl] acetate;[(7S,9E,11S,12R,13R,14R,15R,16R,17S,18S,19E,21Z)-6,15,17,37-tetrahydroxy-7,11,12,14,16,18,22-heptamethyl-2,23,32-trioxo-30-piperidin-1-yl-8,27,38-trioxa-24,34-diazahexacyclo[23.11.1.14,7.05,36.026,35.028,33]octatriaconta-1(36),3,5,9,19,21,25(37),26(35),28,30,33-undecaen-13-yl] acetate is sourced from PubChem (CID 158698722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).