[2-oxo-2-[[2,6,15,17-tetrahydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-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]oxy]ethyl] 4-amino-2-hydroxybenzoate

C58H69N5O16 — CID 136621269

About [2-oxo-2-[[2,6,15,17-tetrahydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-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]oxy]ethyl] 4-amino-2-hydroxybenzoate

[2-oxo-2-[[2,6,15,17-tetrahydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-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]oxy]ethyl] 4-amino-2-hydroxybenzoate (PubChem CID 136621269) has the molecular formula C58H69N5O16 and a molecular weight of 1092.21 g/mol. Its IUPAC name is [2-oxo-2-[[2,6,15,17-tetrahydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-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]oxy]ethyl] 4-amino-2-hydroxybenzoate.

Molecular Properties

• Compound Name: [2-oxo-2-[[2,6,15,17-tetrahydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-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]oxy]ethyl] 4-amino-2-hydroxybenzoate
• PubChem CID: 136621269
• Molecular Formula: C58H69N5O16
• Molecular Weight: 1092.21 g/mol
• Exact Mass: 1091.47
• IUPAC Name: [2-oxo-2-[[2,6,15,17-tetrahydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-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]oxy]ethyl] 4-amino-2-hydroxybenzoate
• SMILES: COC1C=COC2(C)Oc3c(C)c(O)c4c(=O)c(c5oc6cc(N7CCN(CC(C)C)CC7)cc(=O)c6nc5c4c3=C2O)NC(=O)C(C)=CC=CC(C)C(O)C(C)C(O)C(C)C(OC(=O)COC(=O)c2ccc(N)cc2O)C1C
• InChI: InChI=1S/C58H69N5O16/c1-27(2)25-62-17-19-63(20-18-62)35-23-38(65)45-40(24-35)77-54-46(60-45)42-43-50(69)33(8)53-44(42)55(71)58(9,79-53)76-21-16-39(74-10)30(5)52(78-41(66)26-75-57(73)36-15-14-34(59)22-37(36)64)32(7)49(68)31(6)48(67)28(3)12-11-13-29(4)56(72)61-47(54)51(43)70/h11-16,21-24,27-28,30-32,39,48-49,52,64,67-69,71H,17-20,25-26,59H2,1-10H3,(H,61,72)
• InChIKey: NTNMIUQZJWEZST-UHFFFAOYSA-N
• XLogP: 5.46
• TPSA: 303.21 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 20
• Rotatable Bonds: 8
• Heavy Atoms: 79
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1092.21
LogP ≤ 5	5.46
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aniline', '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 [2-oxo-2-[[2,6,15,17-tetrahydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-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]oxy]ethyl] 4-amino-2-hydroxybenzoate?

The IUPAC name of [2-oxo-2-[[2,6,15,17-tetrahydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-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]oxy]ethyl] 4-amino-2-hydroxybenzoate (CID 136621269) is [2-oxo-2-[[2,6,15,17-tetrahydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-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]oxy]ethyl] 4-amino-2-hydroxybenzoate.

What is the SMILES notation for [2-oxo-2-[[2,6,15,17-tetrahydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-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]oxy]ethyl] 4-amino-2-hydroxybenzoate?

The canonical SMILES for [2-oxo-2-[[2,6,15,17-tetrahydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-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]oxy]ethyl] 4-amino-2-hydroxybenzoate is COC1C=COC2(C)Oc3c(C)c(O)c4c(=O)c(c5oc6cc(N7CCN(CC(C)C)CC7)cc(=O)c6nc5c4c3=C2O)NC(=O)C(C)=CC=CC(C)C(O)C(C)C(O)C(C)C(OC(=O)COC(=O)c2ccc(N)cc2O)C1C.

What is the InChIKey of [2-oxo-2-[[2,6,15,17-tetrahydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-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]oxy]ethyl] 4-amino-2-hydroxybenzoate?

The InChIKey is NTNMIUQZJWEZST-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H69N5O16/c1-27(2)25-62-17-19-63(20-18-62)35-23-38(65)45-40(24-35)77-54-46(60-45)42-43-50(69)33(8)53-44(42)55(71)58(9,79-53)76-21-16-39(74-10)30(5)52(78-41(66)26-75-57(73)36-15-14-34(59)22-37(36)64)32(7)49(68)31(6)48(67)28(3)12-11-13-29(4)56(72)61-47(54)51(43)70/h11-16,21-24,27-28,30-32,39,48-49,52,64,67-69,71H,17-20,25-26,59H2,1-10H3,(H,61,72).

What are the key properties of [2-oxo-2-[[2,6,15,17-tetrahydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-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]oxy]ethyl] 4-amino-2-hydroxybenzoate?

[2-oxo-2-[[2,6,15,17-tetrahydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-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]oxy]ethyl] 4-amino-2-hydroxybenzoate has a molecular weight of 1092.21 g/mol, XLogP of 5.46, 8 rotatable bonds, 7 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for [2-oxo-2-[[2,6,15,17-tetrahydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-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]oxy]ethyl] 4-amino-2-hydroxybenzoate is sourced from PubChem (CID 136621269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).