(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-[4-(2-methylpropyl)piperazin-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-30-[4-(2-methylpropyl)piperazin-1-yl]-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-13-yl] acetate

C100H126N8O23 — CID 159596478

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-[4-(2-methylpropyl)piperazin-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-30-[4-(2-methylpropyl)piperazin-1-yl]-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-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-[4-(2-methylpropyl)piperazin-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-30-[4-(2-methylpropyl)piperazin-1-yl]-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-13-yl] acetate (PubChem CID 159596478) has the molecular formula C100H126N8O23 and a molecular weight of 1808.14 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-[4-(2-methylpropyl)piperazin-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-30-[4-(2-methylpropyl)piperazin-1-yl]-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-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-[4-(2-methylpropyl)piperazin-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-30-[4-(2-methylpropyl)piperazin-1-yl]-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-13-yl] acetate
• PubChem CID: 159596478
• Molecular Formula: C100H126N8O23
• Molecular Weight: 1808.14 g/mol
• Exact Mass: 1806.89
• 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-[4-(2-methylpropyl)piperazin-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-30-[4-(2-methylpropyl)piperazin-1-yl]-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-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(N7CCN(CC(C)C)CC7)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(N6CCN(CC(C)C)CC6)cc5oc23)=C(O)[C@@](C)(O/C=C/[C@H](C)[C@H]1C)O4
• InChI: InChI=1S/C51H64N4O12.C49H62N4O11/c1-24(2)23-54-16-18-55(19-17-54)33-21-34(57)39-35(22-33)66-48-40(52-39)36-37-44(60)31(9)47-38(36)49(62)51(11,67-47)64-20-15-25(3)28(6)46(65-32(10)56)30(8)43(59)29(7)42(58)26(4)13-12-14-27(5)50(63)53-41(48)45(37)61;1-23(2)22-52-15-17-53(18-16-52)31-20-32(54)37-33(21-31)63-46-38(50-37)34-35-43(58)30(9)45-36(34)47(60)49(10,64-45)62-19-14-24(3)27(6)41(56)29(8)42(57)28(7)40(55)25(4)12-11-13-26(5)48(61)51-39(46)44(35)59/h12-15,20-22,24-26,28-30,42-43,46,58-60,62H,16-19,23H2,1-11H3,(H,53,63);11-14,19-21,23-25,27-29,40-42,55-58,60H,15-18,22H2,1-10H3,(H,51,61)/b13-12+,20-15+,27-14-;12-11+,19-14+,26-13-/t25-,26-,28+,29+,30+,42-,43+,46+,51-;24-,25-,27+,28+,29-,40-,41+,42+,49-/m00/s1
• InChIKey: GMHZIEIHFAEAJP-MBPRTEBRSA-N
• XLogP: 11.35
• TPSA: 436.79 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 29
• Rotatable Bonds: 7
• Heavy Atoms: 131
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1808.14
LogP ≤ 5	11.35
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	29

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-[4-(2-methylpropyl)piperazin-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-30-[4-(2-methylpropyl)piperazin-1-yl]-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-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-[4-(2-methylpropyl)piperazin-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-30-[4-(2-methylpropyl)piperazin-1-yl]-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-13-yl] acetate (CID 159596478) 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-[4-(2-methylpropyl)piperazin-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-30-[4-(2-methylpropyl)piperazin-1-yl]-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-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-[4-(2-methylpropyl)piperazin-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-30-[4-(2-methylpropyl)piperazin-1-yl]-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-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-[4-(2-methylpropyl)piperazin-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-30-[4-(2-methylpropyl)piperazin-1-yl]-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-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(N7CCN(CC(C)C)CC7)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(N6CCN(CC(C)C)CC6)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-[4-(2-methylpropyl)piperazin-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-30-[4-(2-methylpropyl)piperazin-1-yl]-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-13-yl] acetate?

The InChIKey is GMHZIEIHFAEAJP-MBPRTEBRSA-N. The full InChI is InChI=1S/C51H64N4O12.C49H62N4O11/c1-24(2)23-54-16-18-55(19-17-54)33-21-34(57)39-35(22-33)66-48-40(52-39)36-37-44(60)31(9)47-38(36)49(62)51(11,67-47)64-20-15-25(3)28(6)46(65-32(10)56)30(8)43(59)29(7)42(58)26(4)13-12-14-27(5)50(63)53-41(48)45(37)61;1-23(2)22-52-15-17-53(18-16-52)31-20-32(54)37-33(21-31)63-46-38(50-37)34-35-43(58)30(9)45-36(34)47(60)49(10,64-45)62-19-14-24(3)27(6)41(56)29(8)42(57)28(7)40(55)25(4)12-11-13-26(5)48(61)51-39(46)44(35)59/h12-15,20-22,24-26,28-30,42-43,46,58-60,62H,16-19,23H2,1-11H3,(H,53,63);11-14,19-21,23-25,27-29,40-42,55-58,60H,15-18,22H2,1-10H3,(H,51,61)/b13-12+,20-15+,27-14-;12-11+,19-14+,26-13-/t25-,26-,28+,29+,30+,42-,43+,46+,51-;24-,25-,27+,28+,29-,40-,41+,42+,49-/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-[4-(2-methylpropyl)piperazin-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-30-[4-(2-methylpropyl)piperazin-1-yl]-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-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-[4-(2-methylpropyl)piperazin-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-30-[4-(2-methylpropyl)piperazin-1-yl]-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-13-yl] acetate has a molecular weight of 1808.14 g/mol, XLogP of 11.35, 7 rotatable bonds, 11 hydrogen bond donors, and 29 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-[4-(2-methylpropyl)piperazin-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-30-[4-(2-methylpropyl)piperazin-1-yl]-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-13-yl] acetate is sourced from PubChem (CID 159596478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).