[3-[4-[4-[(7S,9E,11S,12R,13R,14R,15R,16R,17S,18S,19E,21Z)-13-acetyloxy-2,6,15,17-tetrahydroxy-3,7,11,12,14,16,18,22-octamethyl-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-30-yl]piperazin-1-yl]-2-methyl-4-oxobutan-2-yl]-4-methylphenyl]-(2-oxoethyl)phosphinic acid

C61H73N4O16P — CID 135985310

About [3-[4-[4-[(7S,9E,11S,12R,13R,14R,15R,16R,17S,18S,19E,21Z)-13-acetyloxy-2,6,15,17-tetrahydroxy-3,7,11,12,14,16,18,22-octamethyl-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-30-yl]piperazin-1-yl]-2-methyl-4-oxobutan-2-yl]-4-methylphenyl]-(2-oxoethyl)phosphinic acid

[3-[4-[4-[(7S,9E,11S,12R,13R,14R,15R,16R,17S,18S,19E,21Z)-13-acetyloxy-2,6,15,17-tetrahydroxy-3,7,11,12,14,16,18,22-octamethyl-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-30-yl]piperazin-1-yl]-2-methyl-4-oxobutan-2-yl]-4-methylphenyl]-(2-oxoethyl)phosphinic acid (PubChem CID 135985310) has the molecular formula C61H73N4O16P and a molecular weight of 1149.24 g/mol. Its IUPAC name is [3-[4-[4-[(7S,9E,11S,12R,13R,14R,15R,16R,17S,18S,19E,21Z)-13-acetyloxy-2,6,15,17-tetrahydroxy-3,7,11,12,14,16,18,22-octamethyl-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-30-yl]piperazin-1-yl]-2-methyl-4-oxobutan-2-yl]-4-methylphenyl]-(2-oxoethyl)phosphinic acid.

Molecular Properties

• Compound Name: [3-[4-[4-[(7S,9E,11S,12R,13R,14R,15R,16R,17S,18S,19E,21Z)-13-acetyloxy-2,6,15,17-tetrahydroxy-3,7,11,12,14,16,18,22-octamethyl-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-30-yl]piperazin-1-yl]-2-methyl-4-oxobutan-2-yl]-4-methylphenyl]-(2-oxoethyl)phosphinic acid
• PubChem CID: 135985310
• Molecular Formula: C61H73N4O16P
• Molecular Weight: 1149.24 g/mol
• Exact Mass: 1148.48
• IUPAC Name: [3-[4-[4-[(7S,9E,11S,12R,13R,14R,15R,16R,17S,18S,19E,21Z)-13-acetyloxy-2,6,15,17-tetrahydroxy-3,7,11,12,14,16,18,22-octamethyl-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-30-yl]piperazin-1-yl]-2-methyl-4-oxobutan-2-yl]-4-methylphenyl]-(2-oxoethyl)phosphinic 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(=O)cc(N6CCN(C(=O)CC(C)(C)c7cc(P(=O)(O)CC=O)ccc7C)CC6)cc5oc23)=C(O)[C@@](C)(O/C=C/[C@H](C)[C@H]1C)O4
• InChI: InChI=1S/C61H73N4O16P/c1-30-18-24-78-61(12)58(74)47-45-46(53(72)37(8)56(47)81-61)54(73)50(63-59(75)33(4)15-13-14-32(3)51(70)35(6)52(71)36(7)55(34(30)5)79-38(9)67)57-49(45)62-48-42(68)26-39(27-43(48)80-57)64-19-21-65(22-20-64)44(69)29-60(10,11)41-28-40(17-16-31(41)2)82(76,77)25-23-66/h13-18,23-24,26-28,30,32,34-36,51-52,55,70-72,74H,19-22,25,29H2,1-12H3,(H,63,75)(H,76,77)/b14-13+,24-18+,33-15-/t30-,32-,34+,35+,36+,51-,52+,55+,61-/m0/s1
• InChIKey: IWNZVVWDWSTCHJ-TYDXIQHLSA-N
• XLogP: 6.60
• TPSA: 292.87 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 17
• Rotatable Bonds: 8
• Heavy Atoms: 82
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1149.24
LogP ≤ 5	6.60
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'phosphor', '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 [3-[4-[4-[(7S,9E,11S,12R,13R,14R,15R,16R,17S,18S,19E,21Z)-13-acetyloxy-2,6,15,17-tetrahydroxy-3,7,11,12,14,16,18,22-octamethyl-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-30-yl]piperazin-1-yl]-2-methyl-4-oxobutan-2-yl]-4-methylphenyl]-(2-oxoethyl)phosphinic acid?

The IUPAC name of [3-[4-[4-[(7S,9E,11S,12R,13R,14R,15R,16R,17S,18S,19E,21Z)-13-acetyloxy-2,6,15,17-tetrahydroxy-3,7,11,12,14,16,18,22-octamethyl-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-30-yl]piperazin-1-yl]-2-methyl-4-oxobutan-2-yl]-4-methylphenyl]-(2-oxoethyl)phosphinic acid (CID 135985310) is [3-[4-[4-[(7S,9E,11S,12R,13R,14R,15R,16R,17S,18S,19E,21Z)-13-acetyloxy-2,6,15,17-tetrahydroxy-3,7,11,12,14,16,18,22-octamethyl-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-30-yl]piperazin-1-yl]-2-methyl-4-oxobutan-2-yl]-4-methylphenyl]-(2-oxoethyl)phosphinic acid.

What is the SMILES notation for [3-[4-[4-[(7S,9E,11S,12R,13R,14R,15R,16R,17S,18S,19E,21Z)-13-acetyloxy-2,6,15,17-tetrahydroxy-3,7,11,12,14,16,18,22-octamethyl-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-30-yl]piperazin-1-yl]-2-methyl-4-oxobutan-2-yl]-4-methylphenyl]-(2-oxoethyl)phosphinic acid?

The canonical SMILES for [3-[4-[4-[(7S,9E,11S,12R,13R,14R,15R,16R,17S,18S,19E,21Z)-13-acetyloxy-2,6,15,17-tetrahydroxy-3,7,11,12,14,16,18,22-octamethyl-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-30-yl]piperazin-1-yl]-2-methyl-4-oxobutan-2-yl]-4-methylphenyl]-(2-oxoethyl)phosphinic 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(=O)cc(N6CCN(C(=O)CC(C)(C)c7cc(P(=O)(O)CC=O)ccc7C)CC6)cc5oc23)=C(O)[C@@](C)(O/C=C/[C@H](C)[C@H]1C)O4.

What is the InChIKey of [3-[4-[4-[(7S,9E,11S,12R,13R,14R,15R,16R,17S,18S,19E,21Z)-13-acetyloxy-2,6,15,17-tetrahydroxy-3,7,11,12,14,16,18,22-octamethyl-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-30-yl]piperazin-1-yl]-2-methyl-4-oxobutan-2-yl]-4-methylphenyl]-(2-oxoethyl)phosphinic acid?

The InChIKey is IWNZVVWDWSTCHJ-TYDXIQHLSA-N. The full InChI is InChI=1S/C61H73N4O16P/c1-30-18-24-78-61(12)58(74)47-45-46(53(72)37(8)56(47)81-61)54(73)50(63-59(75)33(4)15-13-14-32(3)51(70)35(6)52(71)36(7)55(34(30)5)79-38(9)67)57-49(45)62-48-42(68)26-39(27-43(48)80-57)64-19-21-65(22-20-64)44(69)29-60(10,11)41-28-40(17-16-31(41)2)82(76,77)25-23-66/h13-18,23-24,26-28,30,32,34-36,51-52,55,70-72,74H,19-22,25,29H2,1-12H3,(H,63,75)(H,76,77)/b14-13+,24-18+,33-15-/t30-,32-,34+,35+,36+,51-,52+,55+,61-/m0/s1.

What are the key properties of [3-[4-[4-[(7S,9E,11S,12R,13R,14R,15R,16R,17S,18S,19E,21Z)-13-acetyloxy-2,6,15,17-tetrahydroxy-3,7,11,12,14,16,18,22-octamethyl-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-30-yl]piperazin-1-yl]-2-methyl-4-oxobutan-2-yl]-4-methylphenyl]-(2-oxoethyl)phosphinic acid?

[3-[4-[4-[(7S,9E,11S,12R,13R,14R,15R,16R,17S,18S,19E,21Z)-13-acetyloxy-2,6,15,17-tetrahydroxy-3,7,11,12,14,16,18,22-octamethyl-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-30-yl]piperazin-1-yl]-2-methyl-4-oxobutan-2-yl]-4-methylphenyl]-(2-oxoethyl)phosphinic acid has a molecular weight of 1149.24 g/mol, XLogP of 6.60, 8 rotatable bonds, 6 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[4-[4-[(7S,9E,11S,12R,13R,14R,15R,16R,17S,18S,19E,21Z)-13-acetyloxy-2,6,15,17-tetrahydroxy-3,7,11,12,14,16,18,22-octamethyl-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-30-yl]piperazin-1-yl]-2-methyl-4-oxobutan-2-yl]-4-methylphenyl]-(2-oxoethyl)phosphinic acid is sourced from PubChem (CID 135985310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).