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

C94H112N6O23 — CID 159497478

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

(7S,9E,11S,12R,13R,14S,15R,16R,17S,18S,19E,21Z)-2,6,13,15,17-pentahydroxy-3,7,11,12,14,16,18,22-octamethyl-30-piperidin-1-yl-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-undecaene-23,32,37-trione;[(7S,9E,11S,12R,13R,14R,15R,16R,17S,18S,19E,21Z)-2,6,15,17-tetrahydroxy-3,7,11,12,14,16,18,22-octamethyl-23,32,37-trioxo-30-piperidin-1-yl-8,27,38-trioxa-24,34-diazahexacyclo[23.11.1.14,7.05,36.026,35.028,33]octatriaconta-1,3,5,9,19,21,25,28,30,33,35-undecaen-13-yl] acetate (PubChem CID 159497478) has the molecular formula C94H112N6O23 and a molecular weight of 1693.95 g/mol. Its IUPAC name is (7S,9E,11S,12R,13R,14S,15R,16R,17S,18S,19E,21Z)-2,6,13,15,17-pentahydroxy-3,7,11,12,14,16,18,22-octamethyl-30-piperidin-1-yl-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-undecaene-23,32,37-trione;[(7S,9E,11S,12R,13R,14R,15R,16R,17S,18S,19E,21Z)-2,6,15,17-tetrahydroxy-3,7,11,12,14,16,18,22-octamethyl-23,32,37-trioxo-30-piperidin-1-yl-8,27,38-trioxa-24,34-diazahexacyclo[23.11.1.14,7.05,36.026,35.028,33]octatriaconta-1,3,5,9,19,21,25,28,30,33,35-undecaen-13-yl] acetate.

Molecular Properties

• Compound Name: (7S,9E,11S,12R,13R,14S,15R,16R,17S,18S,19E,21Z)-2,6,13,15,17-pentahydroxy-3,7,11,12,14,16,18,22-octamethyl-30-piperidin-1-yl-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-undecaene-23,32,37-trione;[(7S,9E,11S,12R,13R,14R,15R,16R,17S,18S,19E,21Z)-2,6,15,17-tetrahydroxy-3,7,11,12,14,16,18,22-octamethyl-23,32,37-trioxo-30-piperidin-1-yl-8,27,38-trioxa-24,34-diazahexacyclo[23.11.1.14,7.05,36.026,35.028,33]octatriaconta-1,3,5,9,19,21,25,28,30,33,35-undecaen-13-yl] acetate
• PubChem CID: 159497478
• Molecular Formula: C94H112N6O23
• Molecular Weight: 1693.95 g/mol
• Exact Mass: 1692.78
• IUPAC Name: (7S,9E,11S,12R,13R,14S,15R,16R,17S,18S,19E,21Z)-2,6,13,15,17-pentahydroxy-3,7,11,12,14,16,18,22-octamethyl-30-piperidin-1-yl-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-undecaene-23,32,37-trione;[(7S,9E,11S,12R,13R,14R,15R,16R,17S,18S,19E,21Z)-2,6,15,17-tetrahydroxy-3,7,11,12,14,16,18,22-octamethyl-23,32,37-trioxo-30-piperidin-1-yl-8,27,38-trioxa-24,34-diazahexacyclo[23.11.1.14,7.05,36.026,35.028,33]octatriaconta-1,3,5,9,19,21,25,28,30,33,35-undecaen-13-yl] acetate
• SMILES: C/C1=C/C=C/[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](O)[C@H](C)[C@@H](C)/C=C/O[C@@]2(C)Oc3c(C)c(O)c4c(=O)c(c5oc6cc(N7CCCCC7)cc(=O)c6nc5c4c3=C2O)NC1=O.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)c(C)c4c(c3c3nc5c(=O)cc(N6CCCCC6)cc5oc23)=C(O)[C@@](C)(O/C=C/[C@H](C)[C@H]1C)O4
• InChI: InChI=1S/C48H57N3O12.C46H55N3O11/c1-22-16-19-60-48(9)46(58)35-33-34(41(56)28(7)44(35)63-48)42(57)38(45-37(33)49-36-31(53)20-30(21-32(36)62-45)51-17-11-10-12-18-51)50-47(59)24(3)15-13-14-23(2)39(54)26(5)40(55)27(6)43(25(22)4)61-29(8)52;1-21-15-18-58-46(8)44(56)33-31-32(40(54)27(7)42(33)60-46)41(55)36(43-35(31)47-34-29(50)19-28(20-30(34)59-43)49-16-10-9-11-17-49)48-45(57)23(3)14-12-13-22(2)37(51)25(5)39(53)26(6)38(52)24(21)4/h13-16,19-23,25-27,39-40,43,54-56,58H,10-12,17-18H2,1-9H3,(H,50,59);12-15,18-22,24-26,37-39,51-54,56H,9-11,16-17H2,1-8H3,(H,48,57)/b14-13+,19-16+,24-15-;13-12+,18-15+,23-14-/t22-,23-,25+,26+,27+,39-,40+,43+,48-;21-,22-,24+,25+,26-,37-,38+,39+,46-/m00/s1
• InChIKey: XNASEZLKVRULLY-OKAPFWCUSA-N
• XLogP: 11.77
• TPSA: 430.31 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 27
• Rotatable Bonds: 3
• Heavy Atoms: 123
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1693.95
LogP ≤ 5	11.77
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	27

Computed Properties (RDKit)

• Structural Alerts: {'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,14S,15R,16R,17S,18S,19E,21Z)-2,6,13,15,17-pentahydroxy-3,7,11,12,14,16,18,22-octamethyl-30-piperidin-1-yl-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-undecaene-23,32,37-trione;[(7S,9E,11S,12R,13R,14R,15R,16R,17S,18S,19E,21Z)-2,6,15,17-tetrahydroxy-3,7,11,12,14,16,18,22-octamethyl-23,32,37-trioxo-30-piperidin-1-yl-8,27,38-trioxa-24,34-diazahexacyclo[23.11.1.14,7.05,36.026,35.028,33]octatriaconta-1,3,5,9,19,21,25,28,30,33,35-undecaen-13-yl] acetate?

The IUPAC name of (7S,9E,11S,12R,13R,14S,15R,16R,17S,18S,19E,21Z)-2,6,13,15,17-pentahydroxy-3,7,11,12,14,16,18,22-octamethyl-30-piperidin-1-yl-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-undecaene-23,32,37-trione;[(7S,9E,11S,12R,13R,14R,15R,16R,17S,18S,19E,21Z)-2,6,15,17-tetrahydroxy-3,7,11,12,14,16,18,22-octamethyl-23,32,37-trioxo-30-piperidin-1-yl-8,27,38-trioxa-24,34-diazahexacyclo[23.11.1.14,7.05,36.026,35.028,33]octatriaconta-1,3,5,9,19,21,25,28,30,33,35-undecaen-13-yl] acetate (CID 159497478) is (7S,9E,11S,12R,13R,14S,15R,16R,17S,18S,19E,21Z)-2,6,13,15,17-pentahydroxy-3,7,11,12,14,16,18,22-octamethyl-30-piperidin-1-yl-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-undecaene-23,32,37-trione;[(7S,9E,11S,12R,13R,14R,15R,16R,17S,18S,19E,21Z)-2,6,15,17-tetrahydroxy-3,7,11,12,14,16,18,22-octamethyl-23,32,37-trioxo-30-piperidin-1-yl-8,27,38-trioxa-24,34-diazahexacyclo[23.11.1.14,7.05,36.026,35.028,33]octatriaconta-1,3,5,9,19,21,25,28,30,33,35-undecaen-13-yl] acetate.

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

The canonical SMILES for (7S,9E,11S,12R,13R,14S,15R,16R,17S,18S,19E,21Z)-2,6,13,15,17-pentahydroxy-3,7,11,12,14,16,18,22-octamethyl-30-piperidin-1-yl-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-undecaene-23,32,37-trione;[(7S,9E,11S,12R,13R,14R,15R,16R,17S,18S,19E,21Z)-2,6,15,17-tetrahydroxy-3,7,11,12,14,16,18,22-octamethyl-23,32,37-trioxo-30-piperidin-1-yl-8,27,38-trioxa-24,34-diazahexacyclo[23.11.1.14,7.05,36.026,35.028,33]octatriaconta-1,3,5,9,19,21,25,28,30,33,35-undecaen-13-yl] acetate is C/C1=C/C=C/[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](O)[C@H](C)[C@@H](C)/C=C/O[C@@]2(C)Oc3c(C)c(O)c4c(=O)c(c5oc6cc(N7CCCCC7)cc(=O)c6nc5c4c3=C2O)NC1=O.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)c(C)c4c(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,14S,15R,16R,17S,18S,19E,21Z)-2,6,13,15,17-pentahydroxy-3,7,11,12,14,16,18,22-octamethyl-30-piperidin-1-yl-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-undecaene-23,32,37-trione;[(7S,9E,11S,12R,13R,14R,15R,16R,17S,18S,19E,21Z)-2,6,15,17-tetrahydroxy-3,7,11,12,14,16,18,22-octamethyl-23,32,37-trioxo-30-piperidin-1-yl-8,27,38-trioxa-24,34-diazahexacyclo[23.11.1.14,7.05,36.026,35.028,33]octatriaconta-1,3,5,9,19,21,25,28,30,33,35-undecaen-13-yl] acetate?

The InChIKey is XNASEZLKVRULLY-OKAPFWCUSA-N. The full InChI is InChI=1S/C48H57N3O12.C46H55N3O11/c1-22-16-19-60-48(9)46(58)35-33-34(41(56)28(7)44(35)63-48)42(57)38(45-37(33)49-36-31(53)20-30(21-32(36)62-45)51-17-11-10-12-18-51)50-47(59)24(3)15-13-14-23(2)39(54)26(5)40(55)27(6)43(25(22)4)61-29(8)52;1-21-15-18-58-46(8)44(56)33-31-32(40(54)27(7)42(33)60-46)41(55)36(43-35(31)47-34-29(50)19-28(20-30(34)59-43)49-16-10-9-11-17-49)48-45(57)23(3)14-12-13-22(2)37(51)25(5)39(53)26(6)38(52)24(21)4/h13-16,19-23,25-27,39-40,43,54-56,58H,10-12,17-18H2,1-9H3,(H,50,59);12-15,18-22,24-26,37-39,51-54,56H,9-11,16-17H2,1-8H3,(H,48,57)/b14-13+,19-16+,24-15-;13-12+,18-15+,23-14-/t22-,23-,25+,26+,27+,39-,40+,43+,48-;21-,22-,24+,25+,26-,37-,38+,39+,46-/m00/s1.

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

(7S,9E,11S,12R,13R,14S,15R,16R,17S,18S,19E,21Z)-2,6,13,15,17-pentahydroxy-3,7,11,12,14,16,18,22-octamethyl-30-piperidin-1-yl-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-undecaene-23,32,37-trione;[(7S,9E,11S,12R,13R,14R,15R,16R,17S,18S,19E,21Z)-2,6,15,17-tetrahydroxy-3,7,11,12,14,16,18,22-octamethyl-23,32,37-trioxo-30-piperidin-1-yl-8,27,38-trioxa-24,34-diazahexacyclo[23.11.1.14,7.05,36.026,35.028,33]octatriaconta-1,3,5,9,19,21,25,28,30,33,35-undecaen-13-yl] acetate has a molecular weight of 1693.95 g/mol, XLogP of 11.77, 3 rotatable bonds, 11 hydrogen bond donors, and 27 hydrogen bond acceptors.

Where does this data come from?

All data for (7S,9E,11S,12R,13R,14S,15R,16R,17S,18S,19E,21Z)-2,6,13,15,17-pentahydroxy-3,7,11,12,14,16,18,22-octamethyl-30-piperidin-1-yl-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-undecaene-23,32,37-trione;[(7S,9E,11S,12R,13R,14R,15R,16R,17S,18S,19E,21Z)-2,6,15,17-tetrahydroxy-3,7,11,12,14,16,18,22-octamethyl-23,32,37-trioxo-30-piperidin-1-yl-8,27,38-trioxa-24,34-diazahexacyclo[23.11.1.14,7.05,36.026,35.028,33]octatriaconta-1,3,5,9,19,21,25,28,30,33,35-undecaen-13-yl] acetate is sourced from PubChem (CID 159497478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).