[8,15-dimethoxy-12-[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]oxy-4,6,17,19-tetraoxapentacyclo[11.7.0.02,10.03,7.016,20]icosa-1(20),2,7,9,13,15-hexaen-11-yl] 3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate

C40H54N2O14 — CID 123536333

About [8,15-dimethoxy-12-[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]oxy-4,6,17,19-tetraoxapentacyclo[11.7.0.02,10.03,7.016,20]icosa-1(20),2,7,9,13,15-hexaen-11-yl] 3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate

[8,15-dimethoxy-12-[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]oxy-4,6,17,19-tetraoxapentacyclo[11.7.0.02,10.03,7.016,20]icosa-1(20),2,7,9,13,15-hexaen-11-yl] 3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate (PubChem CID 123536333) has the molecular formula C40H54N2O14 and a molecular weight of 786.87 g/mol. Its IUPAC name is [8,15-dimethoxy-12-[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]oxy-4,6,17,19-tetraoxapentacyclo[11.7.0.02,10.03,7.016,20]icosa-1(20),2,7,9,13,15-hexaen-11-yl] 3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate.

Molecular Properties

• Compound Name: [8,15-dimethoxy-12-[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]oxy-4,6,17,19-tetraoxapentacyclo[11.7.0.02,10.03,7.016,20]icosa-1(20),2,7,9,13,15-hexaen-11-yl] 3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate
• PubChem CID: 123536333
• Molecular Formula: C40H54N2O14
• Molecular Weight: 786.87 g/mol
• Exact Mass: 786.36
• IUPAC Name: [8,15-dimethoxy-12-[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]oxy-4,6,17,19-tetraoxapentacyclo[11.7.0.02,10.03,7.016,20]icosa-1(20),2,7,9,13,15-hexaen-11-yl] 3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate
• SMILES: CCC(C)C(NC(=O)OC(C)(C)C)C(=O)OC1c2cc(OC)c3c(c2-c2c(cc(OC)c4c2OCO4)C1OC(=O)C(NC(=O)OC(C)(C)C)C(C)CC)OCO3
• InChI: InChI=1S/C40H54N2O14/c1-13-19(3)27(41-37(45)55-39(5,6)7)35(43)53-29-21-15-23(47-11)31-33(51-17-49-31)25(21)26-22(16-24(48-12)32-34(26)52-18-50-32)30(29)54-36(44)28(20(4)14-2)42-38(46)56-40(8,9)10/h15-16,19-20,27-30H,13-14,17-18H2,1-12H3,(H,41,45)(H,42,46)
• InChIKey: FCSOCMMVBQELJK-UHFFFAOYSA-N
• XLogP: 6.89
• TPSA: 184.64 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 14
• Rotatable Bonds: 12
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	786.87
LogP ≤ 5	6.89
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [8,15-dimethoxy-12-[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]oxy-4,6,17,19-tetraoxapentacyclo[11.7.0.02,10.03,7.016,20]icosa-1(20),2,7,9,13,15-hexaen-11-yl] 3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate?

The IUPAC name of [8,15-dimethoxy-12-[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]oxy-4,6,17,19-tetraoxapentacyclo[11.7.0.02,10.03,7.016,20]icosa-1(20),2,7,9,13,15-hexaen-11-yl] 3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate (CID 123536333) is [8,15-dimethoxy-12-[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]oxy-4,6,17,19-tetraoxapentacyclo[11.7.0.02,10.03,7.016,20]icosa-1(20),2,7,9,13,15-hexaen-11-yl] 3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate.

What is the SMILES notation for [8,15-dimethoxy-12-[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]oxy-4,6,17,19-tetraoxapentacyclo[11.7.0.02,10.03,7.016,20]icosa-1(20),2,7,9,13,15-hexaen-11-yl] 3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate?

The canonical SMILES for [8,15-dimethoxy-12-[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]oxy-4,6,17,19-tetraoxapentacyclo[11.7.0.02,10.03,7.016,20]icosa-1(20),2,7,9,13,15-hexaen-11-yl] 3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate is CCC(C)C(NC(=O)OC(C)(C)C)C(=O)OC1c2cc(OC)c3c(c2-c2c(cc(OC)c4c2OCO4)C1OC(=O)C(NC(=O)OC(C)(C)C)C(C)CC)OCO3.

What is the InChIKey of [8,15-dimethoxy-12-[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]oxy-4,6,17,19-tetraoxapentacyclo[11.7.0.02,10.03,7.016,20]icosa-1(20),2,7,9,13,15-hexaen-11-yl] 3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate?

The InChIKey is FCSOCMMVBQELJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H54N2O14/c1-13-19(3)27(41-37(45)55-39(5,6)7)35(43)53-29-21-15-23(47-11)31-33(51-17-49-31)25(21)26-22(16-24(48-12)32-34(26)52-18-50-32)30(29)54-36(44)28(20(4)14-2)42-38(46)56-40(8,9)10/h15-16,19-20,27-30H,13-14,17-18H2,1-12H3,(H,41,45)(H,42,46).

What are the key properties of [8,15-dimethoxy-12-[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]oxy-4,6,17,19-tetraoxapentacyclo[11.7.0.02,10.03,7.016,20]icosa-1(20),2,7,9,13,15-hexaen-11-yl] 3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate?

[8,15-dimethoxy-12-[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]oxy-4,6,17,19-tetraoxapentacyclo[11.7.0.02,10.03,7.016,20]icosa-1(20),2,7,9,13,15-hexaen-11-yl] 3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate has a molecular weight of 786.87 g/mol, XLogP of 6.89, 12 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for [8,15-dimethoxy-12-[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]oxy-4,6,17,19-tetraoxapentacyclo[11.7.0.02,10.03,7.016,20]icosa-1(20),2,7,9,13,15-hexaen-11-yl] 3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate is sourced from PubChem (CID 123536333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).