[(7S,9E,11S,12R,13R,14R,15R,16R,17S,18S,19E,21Z)-13-acetyloxy-15,17,37-trihydroxy-3,7,11,12,14,16,18,22-octamethyl-30-[4-(2-methylpropyl)piperazin-1-yl]-2,6,23-trioxo-8,27,38-trioxa-24,34-diazahexacyclo[23.11.1.14,7.05,36.026,35.028,33]octatriaconta-1(37),3,5(36),9,19,21,25,28(33),29,31,34-undecaen-32-yl] 4-formyl-5-oxopentanoate;[4-[[(7S,9E,11S,12R,13R,14R,15R,16R,17S,18S,19E,21Z)-13-acetyloxy-15,17,37-trihydroxy-3,7,11,12,14,16,18,22-octamethyl-30-[4-(2-methylpropyl)piperazin-1-yl]-2,6,23-trioxo-8,27,38-trioxa-24,34-diazahexacyclo[23.11.1.14,7.05,36.026,35.028,33]octatriaconta-1(37),3,5(36),9,19,21,25,28(33),29,31,34-undecaen-32-yl]oxy]-1,4-dioxobutan-2-yl]phosphonic acid

C112H139N8O32P — CID 137092941

About [(7S,9E,11S,12R,13R,14R,15R,16R,17S,18S,19E,21Z)-13-acetyloxy-15,17,37-trihydroxy-3,7,11,12,14,16,18,22-octamethyl-30-[4-(2-methylpropyl)piperazin-1-yl]-2,6,23-trioxo-8,27,38-trioxa-24,34-diazahexacyclo[23.11.1.14,7.05,36.026,35.028,33]octatriaconta-1(37),3,5(36),9,19,21,25,28(33),29,31,34-undecaen-32-yl] 4-formyl-5-oxopentanoate;[4-[[(7S,9E,11S,12R,13R,14R,15R,16R,17S,18S,19E,21Z)-13-acetyloxy-15,17,37-trihydroxy-3,7,11,12,14,16,18,22-octamethyl-30-[4-(2-methylpropyl)piperazin-1-yl]-2,6,23-trioxo-8,27,38-trioxa-24,34-diazahexacyclo[23.11.1.14,7.05,36.026,35.028,33]octatriaconta-1(37),3,5(36),9,19,21,25,28(33),29,31,34-undecaen-32-yl]oxy]-1,4-dioxobutan-2-yl]phosphonic acid

[(7S,9E,11S,12R,13R,14R,15R,16R,17S,18S,19E,21Z)-13-acetyloxy-15,17,37-trihydroxy-3,7,11,12,14,16,18,22-octamethyl-30-[4-(2-methylpropyl)piperazin-1-yl]-2,6,23-trioxo-8,27,38-trioxa-24,34-diazahexacyclo[23.11.1.14,7.05,36.026,35.028,33]octatriaconta-1(37),3,5(36),9,19,21,25,28(33),29,31,34-undecaen-32-yl] 4-formyl-5-oxopentanoate;[4-[[(7S,9E,11S,12R,13R,14R,15R,16R,17S,18S,19E,21Z)-13-acetyloxy-15,17,37-trihydroxy-3,7,11,12,14,16,18,22-octamethyl-30-[4-(2-methylpropyl)piperazin-1-yl]-2,6,23-trioxo-8,27,38-trioxa-24,34-diazahexacyclo[23.11.1.14,7.05,36.026,35.028,33]octatriaconta-1(37),3,5(36),9,19,21,25,28(33),29,31,34-undecaen-32-yl]oxy]-1,4-dioxobutan-2-yl]phosphonic acid (PubChem CID 137092941) has the molecular formula C112H139N8O32P and a molecular weight of 2140.34 g/mol. Its IUPAC name is [(7S,9E,11S,12R,13R,14R,15R,16R,17S,18S,19E,21Z)-13-acetyloxy-15,17,37-trihydroxy-3,7,11,12,14,16,18,22-octamethyl-30-[4-(2-methylpropyl)piperazin-1-yl]-2,6,23-trioxo-8,27,38-trioxa-24,34-diazahexacyclo[23.11.1.14,7.05,36.026,35.028,33]octatriaconta-1(37),3,5(36),9,19,21,25,28(33),29,31,34-undecaen-32-yl] 4-formyl-5-oxopentanoate;[4-[[(7S,9E,11S,12R,13R,14R,15R,16R,17S,18S,19E,21Z)-13-acetyloxy-15,17,37-trihydroxy-3,7,11,12,14,16,18,22-octamethyl-30-[4-(2-methylpropyl)piperazin-1-yl]-2,6,23-trioxo-8,27,38-trioxa-24,34-diazahexacyclo[23.11.1.14,7.05,36.026,35.028,33]octatriaconta-1(37),3,5(36),9,19,21,25,28(33),29,31,34-undecaen-32-yl]oxy]-1,4-dioxobutan-2-yl]phosphonic acid.

Molecular Properties

• Compound Name: [(7S,9E,11S,12R,13R,14R,15R,16R,17S,18S,19E,21Z)-13-acetyloxy-15,17,37-trihydroxy-3,7,11,12,14,16,18,22-octamethyl-30-[4-(2-methylpropyl)piperazin-1-yl]-2,6,23-trioxo-8,27,38-trioxa-24,34-diazahexacyclo[23.11.1.14,7.05,36.026,35.028,33]octatriaconta-1(37),3,5(36),9,19,21,25,28(33),29,31,34-undecaen-32-yl] 4-formyl-5-oxopentanoate;[4-[[(7S,9E,11S,12R,13R,14R,15R,16R,17S,18S,19E,21Z)-13-acetyloxy-15,17,37-trihydroxy-3,7,11,12,14,16,18,22-octamethyl-30-[4-(2-methylpropyl)piperazin-1-yl]-2,6,23-trioxo-8,27,38-trioxa-24,34-diazahexacyclo[23.11.1.14,7.05,36.026,35.028,33]octatriaconta-1(37),3,5(36),9,19,21,25,28(33),29,31,34-undecaen-32-yl]oxy]-1,4-dioxobutan-2-yl]phosphonic acid
• PubChem CID: 137092941
• Molecular Formula: C112H139N8O32P
• Molecular Weight: 2140.34 g/mol
• Exact Mass: 2138.92
• IUPAC Name: [(7S,9E,11S,12R,13R,14R,15R,16R,17S,18S,19E,21Z)-13-acetyloxy-15,17,37-trihydroxy-3,7,11,12,14,16,18,22-octamethyl-30-[4-(2-methylpropyl)piperazin-1-yl]-2,6,23-trioxo-8,27,38-trioxa-24,34-diazahexacyclo[23.11.1.14,7.05,36.026,35.028,33]octatriaconta-1(37),3,5(36),9,19,21,25,28(33),29,31,34-undecaen-32-yl] 4-formyl-5-oxopentanoate;[4-[[(7S,9E,11S,12R,13R,14R,15R,16R,17S,18S,19E,21Z)-13-acetyloxy-15,17,37-trihydroxy-3,7,11,12,14,16,18,22-octamethyl-30-[4-(2-methylpropyl)piperazin-1-yl]-2,6,23-trioxo-8,27,38-trioxa-24,34-diazahexacyclo[23.11.1.14,7.05,36.026,35.028,33]octatriaconta-1(37),3,5(36),9,19,21,25,28(33),29,31,34-undecaen-32-yl]oxy]-1,4-dioxobutan-2-yl]phosphonic acid
• 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)c(C)c4c(c3c3nc5c(OC(=O)CC(C=O)P(=O)(O)O)cc(N6CCN(CC(C)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)c(C)c4c(c3c3nc5c(OC(=O)CCC(C=O)C=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/C57H70N4O15.C55H69N4O17P/c1-28(2)25-60-18-20-61(21-19-60)38-23-39(74-41(65)16-15-37(26-62)27-63)45-40(24-38)75-54-46(58-45)42-43-50(68)35(9)53-44(42)55(70)57(11,76-53)72-22-17-29(3)32(6)52(73-36(10)64)34(8)49(67)33(7)48(66)30(4)13-12-14-31(5)56(71)59-47(54)51(43)69;1-26(2)24-58-16-18-59(19-17-58)35-21-37(74-39(62)23-36(25-60)77(69,70)71)43-38(22-35)75-52-44(56-43)40-41-48(65)33(9)51-42(40)53(67)55(11,76-51)72-20-15-27(3)30(6)50(73-34(10)61)32(8)47(64)31(7)46(63)28(4)13-12-14-29(5)54(68)57-45(52)49(41)66/h12-14,17,22-24,26-30,32-34,37,48-49,52,66-67,69H,15-16,18-21,25H2,1-11H3,(H,59,71);12-15,20-22,25-28,30-32,36,46-47,50,63-64,66H,16-19,23-24H2,1-11H3,(H,57,68)(H2,69,70,71)/b13-12+,22-17+,31-14-;13-12+,20-15+,29-14-/t29-,30-,32+,33+,34+,48-,49+,52+,57-;27-,28-,30+,31+,32+,36?,46-,47+,50+,55-/m00/s1
• InChIKey: IEXDWMXTVLCOCD-PPBVVBFYSA-N
• XLogP: 13.53
• TPSA: 563.74 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 36
• Rotatable Bonds: 19
• Heavy Atoms: 153
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2140.34
LogP ≤ 5	13.53
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	36

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(7S,9E,11S,12R,13R,14R,15R,16R,17S,18S,19E,21Z)-13-acetyloxy-15,17,37-trihydroxy-3,7,11,12,14,16,18,22-octamethyl-30-[4-(2-methylpropyl)piperazin-1-yl]-2,6,23-trioxo-8,27,38-trioxa-24,34-diazahexacyclo[23.11.1.14,7.05,36.026,35.028,33]octatriaconta-1(37),3,5(36),9,19,21,25,28(33),29,31,34-undecaen-32-yl] 4-formyl-5-oxopentanoate;[4-[[(7S,9E,11S,12R,13R,14R,15R,16R,17S,18S,19E,21Z)-13-acetyloxy-15,17,37-trihydroxy-3,7,11,12,14,16,18,22-octamethyl-30-[4-(2-methylpropyl)piperazin-1-yl]-2,6,23-trioxo-8,27,38-trioxa-24,34-diazahexacyclo[23.11.1.14,7.05,36.026,35.028,33]octatriaconta-1(37),3,5(36),9,19,21,25,28(33),29,31,34-undecaen-32-yl]oxy]-1,4-dioxobutan-2-yl]phosphonic acid?

The IUPAC name of [(7S,9E,11S,12R,13R,14R,15R,16R,17S,18S,19E,21Z)-13-acetyloxy-15,17,37-trihydroxy-3,7,11,12,14,16,18,22-octamethyl-30-[4-(2-methylpropyl)piperazin-1-yl]-2,6,23-trioxo-8,27,38-trioxa-24,34-diazahexacyclo[23.11.1.14,7.05,36.026,35.028,33]octatriaconta-1(37),3,5(36),9,19,21,25,28(33),29,31,34-undecaen-32-yl] 4-formyl-5-oxopentanoate;[4-[[(7S,9E,11S,12R,13R,14R,15R,16R,17S,18S,19E,21Z)-13-acetyloxy-15,17,37-trihydroxy-3,7,11,12,14,16,18,22-octamethyl-30-[4-(2-methylpropyl)piperazin-1-yl]-2,6,23-trioxo-8,27,38-trioxa-24,34-diazahexacyclo[23.11.1.14,7.05,36.026,35.028,33]octatriaconta-1(37),3,5(36),9,19,21,25,28(33),29,31,34-undecaen-32-yl]oxy]-1,4-dioxobutan-2-yl]phosphonic acid (CID 137092941) is [(7S,9E,11S,12R,13R,14R,15R,16R,17S,18S,19E,21Z)-13-acetyloxy-15,17,37-trihydroxy-3,7,11,12,14,16,18,22-octamethyl-30-[4-(2-methylpropyl)piperazin-1-yl]-2,6,23-trioxo-8,27,38-trioxa-24,34-diazahexacyclo[23.11.1.14,7.05,36.026,35.028,33]octatriaconta-1(37),3,5(36),9,19,21,25,28(33),29,31,34-undecaen-32-yl] 4-formyl-5-oxopentanoate;[4-[[(7S,9E,11S,12R,13R,14R,15R,16R,17S,18S,19E,21Z)-13-acetyloxy-15,17,37-trihydroxy-3,7,11,12,14,16,18,22-octamethyl-30-[4-(2-methylpropyl)piperazin-1-yl]-2,6,23-trioxo-8,27,38-trioxa-24,34-diazahexacyclo[23.11.1.14,7.05,36.026,35.028,33]octatriaconta-1(37),3,5(36),9,19,21,25,28(33),29,31,34-undecaen-32-yl]oxy]-1,4-dioxobutan-2-yl]phosphonic acid.

What is the SMILES notation for [(7S,9E,11S,12R,13R,14R,15R,16R,17S,18S,19E,21Z)-13-acetyloxy-15,17,37-trihydroxy-3,7,11,12,14,16,18,22-octamethyl-30-[4-(2-methylpropyl)piperazin-1-yl]-2,6,23-trioxo-8,27,38-trioxa-24,34-diazahexacyclo[23.11.1.14,7.05,36.026,35.028,33]octatriaconta-1(37),3,5(36),9,19,21,25,28(33),29,31,34-undecaen-32-yl] 4-formyl-5-oxopentanoate;[4-[[(7S,9E,11S,12R,13R,14R,15R,16R,17S,18S,19E,21Z)-13-acetyloxy-15,17,37-trihydroxy-3,7,11,12,14,16,18,22-octamethyl-30-[4-(2-methylpropyl)piperazin-1-yl]-2,6,23-trioxo-8,27,38-trioxa-24,34-diazahexacyclo[23.11.1.14,7.05,36.026,35.028,33]octatriaconta-1(37),3,5(36),9,19,21,25,28(33),29,31,34-undecaen-32-yl]oxy]-1,4-dioxobutan-2-yl]phosphonic acid?

The canonical SMILES for [(7S,9E,11S,12R,13R,14R,15R,16R,17S,18S,19E,21Z)-13-acetyloxy-15,17,37-trihydroxy-3,7,11,12,14,16,18,22-octamethyl-30-[4-(2-methylpropyl)piperazin-1-yl]-2,6,23-trioxo-8,27,38-trioxa-24,34-diazahexacyclo[23.11.1.14,7.05,36.026,35.028,33]octatriaconta-1(37),3,5(36),9,19,21,25,28(33),29,31,34-undecaen-32-yl] 4-formyl-5-oxopentanoate;[4-[[(7S,9E,11S,12R,13R,14R,15R,16R,17S,18S,19E,21Z)-13-acetyloxy-15,17,37-trihydroxy-3,7,11,12,14,16,18,22-octamethyl-30-[4-(2-methylpropyl)piperazin-1-yl]-2,6,23-trioxo-8,27,38-trioxa-24,34-diazahexacyclo[23.11.1.14,7.05,36.026,35.028,33]octatriaconta-1(37),3,5(36),9,19,21,25,28(33),29,31,34-undecaen-32-yl]oxy]-1,4-dioxobutan-2-yl]phosphonic acid 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)c(C)c4c(c3c3nc5c(OC(=O)CC(C=O)P(=O)(O)O)cc(N6CCN(CC(C)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)c(C)c4c(c3c3nc5c(OC(=O)CCC(C=O)C=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,14R,15R,16R,17S,18S,19E,21Z)-13-acetyloxy-15,17,37-trihydroxy-3,7,11,12,14,16,18,22-octamethyl-30-[4-(2-methylpropyl)piperazin-1-yl]-2,6,23-trioxo-8,27,38-trioxa-24,34-diazahexacyclo[23.11.1.14,7.05,36.026,35.028,33]octatriaconta-1(37),3,5(36),9,19,21,25,28(33),29,31,34-undecaen-32-yl] 4-formyl-5-oxopentanoate;[4-[[(7S,9E,11S,12R,13R,14R,15R,16R,17S,18S,19E,21Z)-13-acetyloxy-15,17,37-trihydroxy-3,7,11,12,14,16,18,22-octamethyl-30-[4-(2-methylpropyl)piperazin-1-yl]-2,6,23-trioxo-8,27,38-trioxa-24,34-diazahexacyclo[23.11.1.14,7.05,36.026,35.028,33]octatriaconta-1(37),3,5(36),9,19,21,25,28(33),29,31,34-undecaen-32-yl]oxy]-1,4-dioxobutan-2-yl]phosphonic acid?

The InChIKey is IEXDWMXTVLCOCD-PPBVVBFYSA-N. The full InChI is InChI=1S/C57H70N4O15.C55H69N4O17P/c1-28(2)25-60-18-20-61(21-19-60)38-23-39(74-41(65)16-15-37(26-62)27-63)45-40(24-38)75-54-46(58-45)42-43-50(68)35(9)53-44(42)55(70)57(11,76-53)72-22-17-29(3)32(6)52(73-36(10)64)34(8)49(67)33(7)48(66)30(4)13-12-14-31(5)56(71)59-47(54)51(43)69;1-26(2)24-58-16-18-59(19-17-58)35-21-37(74-39(62)23-36(25-60)77(69,70)71)43-38(22-35)75-52-44(56-43)40-41-48(65)33(9)51-42(40)53(67)55(11,76-51)72-20-15-27(3)30(6)50(73-34(10)61)32(8)47(64)31(7)46(63)28(4)13-12-14-29(5)54(68)57-45(52)49(41)66/h12-14,17,22-24,26-30,32-34,37,48-49,52,66-67,69H,15-16,18-21,25H2,1-11H3,(H,59,71);12-15,20-22,25-28,30-32,36,46-47,50,63-64,66H,16-19,23-24H2,1-11H3,(H,57,68)(H2,69,70,71)/b13-12+,22-17+,31-14-;13-12+,20-15+,29-14-/t29-,30-,32+,33+,34+,48-,49+,52+,57-;27-,28-,30+,31+,32+,36?,46-,47+,50+,55-/m00/s1.

What are the key properties of [(7S,9E,11S,12R,13R,14R,15R,16R,17S,18S,19E,21Z)-13-acetyloxy-15,17,37-trihydroxy-3,7,11,12,14,16,18,22-octamethyl-30-[4-(2-methylpropyl)piperazin-1-yl]-2,6,23-trioxo-8,27,38-trioxa-24,34-diazahexacyclo[23.11.1.14,7.05,36.026,35.028,33]octatriaconta-1(37),3,5(36),9,19,21,25,28(33),29,31,34-undecaen-32-yl] 4-formyl-5-oxopentanoate;[4-[[(7S,9E,11S,12R,13R,14R,15R,16R,17S,18S,19E,21Z)-13-acetyloxy-15,17,37-trihydroxy-3,7,11,12,14,16,18,22-octamethyl-30-[4-(2-methylpropyl)piperazin-1-yl]-2,6,23-trioxo-8,27,38-trioxa-24,34-diazahexacyclo[23.11.1.14,7.05,36.026,35.028,33]octatriaconta-1(37),3,5(36),9,19,21,25,28(33),29,31,34-undecaen-32-yl]oxy]-1,4-dioxobutan-2-yl]phosphonic acid?

[(7S,9E,11S,12R,13R,14R,15R,16R,17S,18S,19E,21Z)-13-acetyloxy-15,17,37-trihydroxy-3,7,11,12,14,16,18,22-octamethyl-30-[4-(2-methylpropyl)piperazin-1-yl]-2,6,23-trioxo-8,27,38-trioxa-24,34-diazahexacyclo[23.11.1.14,7.05,36.026,35.028,33]octatriaconta-1(37),3,5(36),9,19,21,25,28(33),29,31,34-undecaen-32-yl] 4-formyl-5-oxopentanoate;[4-[[(7S,9E,11S,12R,13R,14R,15R,16R,17S,18S,19E,21Z)-13-acetyloxy-15,17,37-trihydroxy-3,7,11,12,14,16,18,22-octamethyl-30-[4-(2-methylpropyl)piperazin-1-yl]-2,6,23-trioxo-8,27,38-trioxa-24,34-diazahexacyclo[23.11.1.14,7.05,36.026,35.028,33]octatriaconta-1(37),3,5(36),9,19,21,25,28(33),29,31,34-undecaen-32-yl]oxy]-1,4-dioxobutan-2-yl]phosphonic acid has a molecular weight of 2140.34 g/mol, XLogP of 13.53, 19 rotatable bonds, 10 hydrogen bond donors, and 36 hydrogen bond acceptors.

Where does this data come from?

All data for [(7S,9E,11S,12R,13R,14R,15R,16R,17S,18S,19E,21Z)-13-acetyloxy-15,17,37-trihydroxy-3,7,11,12,14,16,18,22-octamethyl-30-[4-(2-methylpropyl)piperazin-1-yl]-2,6,23-trioxo-8,27,38-trioxa-24,34-diazahexacyclo[23.11.1.14,7.05,36.026,35.028,33]octatriaconta-1(37),3,5(36),9,19,21,25,28(33),29,31,34-undecaen-32-yl] 4-formyl-5-oxopentanoate;[4-[[(7S,9E,11S,12R,13R,14R,15R,16R,17S,18S,19E,21Z)-13-acetyloxy-15,17,37-trihydroxy-3,7,11,12,14,16,18,22-octamethyl-30-[4-(2-methylpropyl)piperazin-1-yl]-2,6,23-trioxo-8,27,38-trioxa-24,34-diazahexacyclo[23.11.1.14,7.05,36.026,35.028,33]octatriaconta-1(37),3,5(36),9,19,21,25,28(33),29,31,34-undecaen-32-yl]oxy]-1,4-dioxobutan-2-yl]phosphonic acid is sourced from PubChem (CID 137092941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).