[1-[(1,9-dihydroxy-2,4,10,14,17-pentamethyl-11,12-dioxo-6-oxatetracyclo[8.6.2.04,7.013,17]octadecan-15-yl)oxy]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxo-3-phenylpropan-2-yl] benzoate

C43H55NO11 — CID 91040980

About [1-[(1,9-dihydroxy-2,4,10,14,17-pentamethyl-11,12-dioxo-6-oxatetracyclo[8.6.2.04,7.013,17]octadecan-15-yl)oxy]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxo-3-phenylpropan-2-yl] benzoate

[1-[(1,9-dihydroxy-2,4,10,14,17-pentamethyl-11,12-dioxo-6-oxatetracyclo[8.6.2.04,7.013,17]octadecan-15-yl)oxy]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxo-3-phenylpropan-2-yl] benzoate (PubChem CID 91040980) has the molecular formula C43H55NO11 and a molecular weight of 761.91 g/mol. Its IUPAC name is [1-[(1,9-dihydroxy-2,4,10,14,17-pentamethyl-11,12-dioxo-6-oxatetracyclo[8.6.2.04,7.013,17]octadecan-15-yl)oxy]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxo-3-phenylpropan-2-yl] benzoate.

Molecular Properties

• Compound Name: [1-[(1,9-dihydroxy-2,4,10,14,17-pentamethyl-11,12-dioxo-6-oxatetracyclo[8.6.2.04,7.013,17]octadecan-15-yl)oxy]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxo-3-phenylpropan-2-yl] benzoate
• PubChem CID: 91040980
• Molecular Formula: C43H55NO11
• Molecular Weight: 761.91 g/mol
• Exact Mass: 761.38
• IUPAC Name: [1-[(1,9-dihydroxy-2,4,10,14,17-pentamethyl-11,12-dioxo-6-oxatetracyclo[8.6.2.04,7.013,17]octadecan-15-yl)oxy]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxo-3-phenylpropan-2-yl] benzoate
• SMILES: CC1C(OC(=O)C(OC(=O)c2ccccc2)C(NC(=O)OC(C)(C)C)c2ccccc2)CC2(O)C(C)CC3(C)COC3CC(O)C3(C)CC2(C)C1C(=O)C3=O
• InChI: InChI=1S/C43H55NO11/c1-24-20-40(6)23-52-30(40)19-29(45)41(7)22-42(8)31(33(46)35(41)47)25(2)28(21-43(24,42)51)53-37(49)34(54-36(48)27-17-13-10-14-18-27)32(26-15-11-9-12-16-26)44-38(50)55-39(3,4)5/h9-18,24-25,28-32,34,45,51H,19-23H2,1-8H3,(H,44,50)
• InChIKey: TZCWMLLSVXFUAI-UHFFFAOYSA-N
• XLogP: 5.53
• TPSA: 174.76 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	761.91
LogP ≤ 5	5.53
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [1-[(1,9-dihydroxy-2,4,10,14,17-pentamethyl-11,12-dioxo-6-oxatetracyclo[8.6.2.04,7.013,17]octadecan-15-yl)oxy]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxo-3-phenylpropan-2-yl] benzoate?

The IUPAC name of [1-[(1,9-dihydroxy-2,4,10,14,17-pentamethyl-11,12-dioxo-6-oxatetracyclo[8.6.2.04,7.013,17]octadecan-15-yl)oxy]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxo-3-phenylpropan-2-yl] benzoate (CID 91040980) is [1-[(1,9-dihydroxy-2,4,10,14,17-pentamethyl-11,12-dioxo-6-oxatetracyclo[8.6.2.04,7.013,17]octadecan-15-yl)oxy]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxo-3-phenylpropan-2-yl] benzoate.

What is the SMILES notation for [1-[(1,9-dihydroxy-2,4,10,14,17-pentamethyl-11,12-dioxo-6-oxatetracyclo[8.6.2.04,7.013,17]octadecan-15-yl)oxy]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxo-3-phenylpropan-2-yl] benzoate?

The canonical SMILES for [1-[(1,9-dihydroxy-2,4,10,14,17-pentamethyl-11,12-dioxo-6-oxatetracyclo[8.6.2.04,7.013,17]octadecan-15-yl)oxy]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxo-3-phenylpropan-2-yl] benzoate is CC1C(OC(=O)C(OC(=O)c2ccccc2)C(NC(=O)OC(C)(C)C)c2ccccc2)CC2(O)C(C)CC3(C)COC3CC(O)C3(C)CC2(C)C1C(=O)C3=O.

What is the InChIKey of [1-[(1,9-dihydroxy-2,4,10,14,17-pentamethyl-11,12-dioxo-6-oxatetracyclo[8.6.2.04,7.013,17]octadecan-15-yl)oxy]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxo-3-phenylpropan-2-yl] benzoate?

The InChIKey is TZCWMLLSVXFUAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H55NO11/c1-24-20-40(6)23-52-30(40)19-29(45)41(7)22-42(8)31(33(46)35(41)47)25(2)28(21-43(24,42)51)53-37(49)34(54-36(48)27-17-13-10-14-18-27)32(26-15-11-9-12-16-26)44-38(50)55-39(3,4)5/h9-18,24-25,28-32,34,45,51H,19-23H2,1-8H3,(H,44,50).

What are the key properties of [1-[(1,9-dihydroxy-2,4,10,14,17-pentamethyl-11,12-dioxo-6-oxatetracyclo[8.6.2.04,7.013,17]octadecan-15-yl)oxy]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxo-3-phenylpropan-2-yl] benzoate?

[1-[(1,9-dihydroxy-2,4,10,14,17-pentamethyl-11,12-dioxo-6-oxatetracyclo[8.6.2.04,7.013,17]octadecan-15-yl)oxy]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxo-3-phenylpropan-2-yl] benzoate has a molecular weight of 761.91 g/mol, XLogP of 5.53, 7 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[(1,9-dihydroxy-2,4,10,14,17-pentamethyl-11,12-dioxo-6-oxatetracyclo[8.6.2.04,7.013,17]octadecan-15-yl)oxy]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxo-3-phenylpropan-2-yl] benzoate is sourced from PubChem (CID 91040980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).