[13-acetyloxy-2,6,15,17-tetrahydroxy-11-methoxy-3,7,12,14,16,18-hexamethyl-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-22-yl]methyl pyrazine-2-carboxylate

C56H66N6O15 — CID 136503848

About [13-acetyloxy-2,6,15,17-tetrahydroxy-11-methoxy-3,7,12,14,16,18-hexamethyl-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-22-yl]methyl pyrazine-2-carboxylate

[13-acetyloxy-2,6,15,17-tetrahydroxy-11-methoxy-3,7,12,14,16,18-hexamethyl-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-22-yl]methyl pyrazine-2-carboxylate (PubChem CID 136503848) has the molecular formula C56H66N6O15 and a molecular weight of 1063.17 g/mol. Its IUPAC name is [13-acetyloxy-2,6,15,17-tetrahydroxy-11-methoxy-3,7,12,14,16,18-hexamethyl-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-22-yl]methyl pyrazine-2-carboxylate.

Molecular Properties

• Compound Name: [13-acetyloxy-2,6,15,17-tetrahydroxy-11-methoxy-3,7,12,14,16,18-hexamethyl-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-22-yl]methyl pyrazine-2-carboxylate
• PubChem CID: 136503848
• Molecular Formula: C56H66N6O15
• Molecular Weight: 1063.17 g/mol
• Exact Mass: 1062.46
• IUPAC Name: [13-acetyloxy-2,6,15,17-tetrahydroxy-11-methoxy-3,7,12,14,16,18-hexamethyl-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-22-yl]methyl pyrazine-2-carboxylate
• SMILES: COC1C=COC2(C)Oc3c(C)c(O)c4c(=O)c(c5oc6cc(N7CCN(CC(C)C)CC7)cc(=O)c6nc5c4c3=C2O)NC(=O)C(COC(=O)c2cnccn2)=CC=CC(C)C(O)C(C)C(O)C(C)C(OC(C)=O)C1C
• InChI: InChI=1S/C56H66N6O15/c1-27(2)25-61-17-19-62(20-18-61)35-22-37(64)43-39(23-35)76-52-44(59-43)40-41-48(67)32(7)51-42(40)53(69)56(9,77-51)74-21-14-38(72-10)29(4)50(75-33(8)63)31(6)47(66)30(5)46(65)28(3)12-11-13-34(54(70)60-45(52)49(41)68)26-73-55(71)36-24-57-15-16-58-36/h11-16,21-24,27-31,38,46-47,50,65-67,69H,17-20,25-26H2,1-10H3,(H,60,70)
• InChIKey: XWKPLUPMUPJYAD-UHFFFAOYSA-N
• XLogP: 4.97
• TPSA: 282.74 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 20
• Rotatable Bonds: 8
• Heavy Atoms: 77
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1063.17
LogP ≤ 5	4.97
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	20

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 [13-acetyloxy-2,6,15,17-tetrahydroxy-11-methoxy-3,7,12,14,16,18-hexamethyl-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-22-yl]methyl pyrazine-2-carboxylate?

The IUPAC name of [13-acetyloxy-2,6,15,17-tetrahydroxy-11-methoxy-3,7,12,14,16,18-hexamethyl-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-22-yl]methyl pyrazine-2-carboxylate (CID 136503848) is [13-acetyloxy-2,6,15,17-tetrahydroxy-11-methoxy-3,7,12,14,16,18-hexamethyl-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-22-yl]methyl pyrazine-2-carboxylate.

What is the SMILES notation for [13-acetyloxy-2,6,15,17-tetrahydroxy-11-methoxy-3,7,12,14,16,18-hexamethyl-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-22-yl]methyl pyrazine-2-carboxylate?

The canonical SMILES for [13-acetyloxy-2,6,15,17-tetrahydroxy-11-methoxy-3,7,12,14,16,18-hexamethyl-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-22-yl]methyl pyrazine-2-carboxylate is COC1C=COC2(C)Oc3c(C)c(O)c4c(=O)c(c5oc6cc(N7CCN(CC(C)C)CC7)cc(=O)c6nc5c4c3=C2O)NC(=O)C(COC(=O)c2cnccn2)=CC=CC(C)C(O)C(C)C(O)C(C)C(OC(C)=O)C1C.

What is the InChIKey of [13-acetyloxy-2,6,15,17-tetrahydroxy-11-methoxy-3,7,12,14,16,18-hexamethyl-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-22-yl]methyl pyrazine-2-carboxylate?

The InChIKey is XWKPLUPMUPJYAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H66N6O15/c1-27(2)25-61-17-19-62(20-18-61)35-22-37(64)43-39(23-35)76-52-44(59-43)40-41-48(67)32(7)51-42(40)53(69)56(9,77-51)74-21-14-38(72-10)29(4)50(75-33(8)63)31(6)47(66)30(5)46(65)28(3)12-11-13-34(54(70)60-45(52)49(41)68)26-73-55(71)36-24-57-15-16-58-36/h11-16,21-24,27-31,38,46-47,50,65-67,69H,17-20,25-26H2,1-10H3,(H,60,70).

What are the key properties of [13-acetyloxy-2,6,15,17-tetrahydroxy-11-methoxy-3,7,12,14,16,18-hexamethyl-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-22-yl]methyl pyrazine-2-carboxylate?

[13-acetyloxy-2,6,15,17-tetrahydroxy-11-methoxy-3,7,12,14,16,18-hexamethyl-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-22-yl]methyl pyrazine-2-carboxylate has a molecular weight of 1063.17 g/mol, XLogP of 4.97, 8 rotatable bonds, 5 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for [13-acetyloxy-2,6,15,17-tetrahydroxy-11-methoxy-3,7,12,14,16,18-hexamethyl-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-22-yl]methyl pyrazine-2-carboxylate is sourced from PubChem (CID 136503848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).