[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

C55H69N4O17P — CID 135985305

About [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

[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 135985305) has the molecular formula C55H69N4O17P and a molecular weight of 1089.14 g/mol. Its IUPAC name is [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: [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: 135985305
• Molecular Formula: C55H69N4O17P
• Molecular Weight: 1089.14 g/mol
• Exact Mass: 1088.44
• IUPAC Name: [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
• InChI: InChI=1S/C55H69N4O17P/c1-26(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/h12-15,20-22,25-28,30-32,36,46-47,50,63-64,66H,16-19,23-24H2,1-11H3,(H,57,68)(H2,69,70,71)/b13-12+,20-15+,29-14-/t27-,28-,30+,31+,32+,36?,46-,47+,50+,55-/m0/s1
• InChIKey: ZVNYPHMSBICBOS-CHIXJMHTSA-N
• XLogP: 6.44
• TPSA: 302.10 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 18
• Rotatable Bonds: 9
• Heavy Atoms: 77
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1089.14
LogP ≤ 5	6.44
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [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 [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 135985305) is [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 [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 [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.

What is the InChIKey of [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 ZVNYPHMSBICBOS-CHIXJMHTSA-N. The full InChI is InChI=1S/C55H69N4O17P/c1-26(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/h12-15,20-22,25-28,30-32,36,46-47,50,63-64,66H,16-19,23-24H2,1-11H3,(H,57,68)(H2,69,70,71)/b13-12+,20-15+,29-14-/t27-,28-,30+,31+,32+,36?,46-,47+,50+,55-/m0/s1.

What are the key properties of [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?

[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 1089.14 g/mol, XLogP of 6.44, 9 rotatable bonds, 6 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for [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 135985305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).