[22-acetyloxy-14,19,25-trihydroxy-20,20,24,32-tetramethyl-13-[(2-methylpropan-2-yl)oxycarbonylamino]-3,15,23-trioxo-2,16,28-trioxahexacyclo[17.10.2.117,21.01,27.07,12.024,30]dotriaconta-5,7,9,11,21(32)-pentaen-31-yl] 3-methoxybenzoate

C48H57NO16 — CID 22748227

About [22-acetyloxy-14,19,25-trihydroxy-20,20,24,32-tetramethyl-13-[(2-methylpropan-2-yl)oxycarbonylamino]-3,15,23-trioxo-2,16,28-trioxahexacyclo[17.10.2.117,21.01,27.07,12.024,30]dotriaconta-5,7,9,11,21(32)-pentaen-31-yl] 3-methoxybenzoate

[22-acetyloxy-14,19,25-trihydroxy-20,20,24,32-tetramethyl-13-[(2-methylpropan-2-yl)oxycarbonylamino]-3,15,23-trioxo-2,16,28-trioxahexacyclo[17.10.2.117,21.01,27.07,12.024,30]dotriaconta-5,7,9,11,21(32)-pentaen-31-yl] 3-methoxybenzoate (PubChem CID 22748227) has the molecular formula C48H57NO16 and a molecular weight of 903.97 g/mol. Its IUPAC name is [22-acetyloxy-14,19,25-trihydroxy-20,20,24,32-tetramethyl-13-[(2-methylpropan-2-yl)oxycarbonylamino]-3,15,23-trioxo-2,16,28-trioxahexacyclo[17.10.2.117,21.01,27.07,12.024,30]dotriaconta-5,7,9,11,21(32)-pentaen-31-yl] 3-methoxybenzoate.

Molecular Properties

• Compound Name: [22-acetyloxy-14,19,25-trihydroxy-20,20,24,32-tetramethyl-13-[(2-methylpropan-2-yl)oxycarbonylamino]-3,15,23-trioxo-2,16,28-trioxahexacyclo[17.10.2.117,21.01,27.07,12.024,30]dotriaconta-5,7,9,11,21(32)-pentaen-31-yl] 3-methoxybenzoate
• PubChem CID: 22748227
• Molecular Formula: C48H57NO16
• Molecular Weight: 903.97 g/mol
• Exact Mass: 903.37
• IUPAC Name: [22-acetyloxy-14,19,25-trihydroxy-20,20,24,32-tetramethyl-13-[(2-methylpropan-2-yl)oxycarbonylamino]-3,15,23-trioxo-2,16,28-trioxahexacyclo[17.10.2.117,21.01,27.07,12.024,30]dotriaconta-5,7,9,11,21(32)-pentaen-31-yl] 3-methoxybenzoate
• SMILES: COc1cccc(C(=O)OC2C3C45COC4CC(O)C3(C)C(=O)C(OC(C)=O)C3=C(C)C(CC2(O)C3(C)C)OC(=O)C(O)C(NC(=O)OC(C)(C)C)c2ccccc2C=CCC(=O)O5)c1
• InChI: InChI=1S/C48H57NO16/c1-24-30-22-48(58)40(63-41(55)27-16-12-17-28(20-27)59-9)38-46(8,39(54)37(61-25(2)50)34(24)45(48,6)7)31(51)21-32-47(38,23-60-32)64-33(52)19-13-15-26-14-10-11-18-29(26)35(36(53)42(56)62-30)49-43(57)65-44(3,4)5/h10-18,20,30-32,35-38,40,51,53,58H,19,21-23H2,1-9H3,(H,49,57)
• InChIKey: BVOMVFMFPXMLCA-UHFFFAOYSA-N
• XLogP: 4.24
• TPSA: 239.75 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 16
• Rotatable Bonds: 5
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	903.97
LogP ≤ 5	4.24
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [22-acetyloxy-14,19,25-trihydroxy-20,20,24,32-tetramethyl-13-[(2-methylpropan-2-yl)oxycarbonylamino]-3,15,23-trioxo-2,16,28-trioxahexacyclo[17.10.2.117,21.01,27.07,12.024,30]dotriaconta-5,7,9,11,21(32)-pentaen-31-yl] 3-methoxybenzoate?

The IUPAC name of [22-acetyloxy-14,19,25-trihydroxy-20,20,24,32-tetramethyl-13-[(2-methylpropan-2-yl)oxycarbonylamino]-3,15,23-trioxo-2,16,28-trioxahexacyclo[17.10.2.117,21.01,27.07,12.024,30]dotriaconta-5,7,9,11,21(32)-pentaen-31-yl] 3-methoxybenzoate (CID 22748227) is [22-acetyloxy-14,19,25-trihydroxy-20,20,24,32-tetramethyl-13-[(2-methylpropan-2-yl)oxycarbonylamino]-3,15,23-trioxo-2,16,28-trioxahexacyclo[17.10.2.117,21.01,27.07,12.024,30]dotriaconta-5,7,9,11,21(32)-pentaen-31-yl] 3-methoxybenzoate.

What is the SMILES notation for [22-acetyloxy-14,19,25-trihydroxy-20,20,24,32-tetramethyl-13-[(2-methylpropan-2-yl)oxycarbonylamino]-3,15,23-trioxo-2,16,28-trioxahexacyclo[17.10.2.117,21.01,27.07,12.024,30]dotriaconta-5,7,9,11,21(32)-pentaen-31-yl] 3-methoxybenzoate?

The canonical SMILES for [22-acetyloxy-14,19,25-trihydroxy-20,20,24,32-tetramethyl-13-[(2-methylpropan-2-yl)oxycarbonylamino]-3,15,23-trioxo-2,16,28-trioxahexacyclo[17.10.2.117,21.01,27.07,12.024,30]dotriaconta-5,7,9,11,21(32)-pentaen-31-yl] 3-methoxybenzoate is COc1cccc(C(=O)OC2C3C45COC4CC(O)C3(C)C(=O)C(OC(C)=O)C3=C(C)C(CC2(O)C3(C)C)OC(=O)C(O)C(NC(=O)OC(C)(C)C)c2ccccc2C=CCC(=O)O5)c1.

What is the InChIKey of [22-acetyloxy-14,19,25-trihydroxy-20,20,24,32-tetramethyl-13-[(2-methylpropan-2-yl)oxycarbonylamino]-3,15,23-trioxo-2,16,28-trioxahexacyclo[17.10.2.117,21.01,27.07,12.024,30]dotriaconta-5,7,9,11,21(32)-pentaen-31-yl] 3-methoxybenzoate?

The InChIKey is BVOMVFMFPXMLCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H57NO16/c1-24-30-22-48(58)40(63-41(55)27-16-12-17-28(20-27)59-9)38-46(8,39(54)37(61-25(2)50)34(24)45(48,6)7)31(51)21-32-47(38,23-60-32)64-33(52)19-13-15-26-14-10-11-18-29(26)35(36(53)42(56)62-30)49-43(57)65-44(3,4)5/h10-18,20,30-32,35-38,40,51,53,58H,19,21-23H2,1-9H3,(H,49,57).

What are the key properties of [22-acetyloxy-14,19,25-trihydroxy-20,20,24,32-tetramethyl-13-[(2-methylpropan-2-yl)oxycarbonylamino]-3,15,23-trioxo-2,16,28-trioxahexacyclo[17.10.2.117,21.01,27.07,12.024,30]dotriaconta-5,7,9,11,21(32)-pentaen-31-yl] 3-methoxybenzoate?

[22-acetyloxy-14,19,25-trihydroxy-20,20,24,32-tetramethyl-13-[(2-methylpropan-2-yl)oxycarbonylamino]-3,15,23-trioxo-2,16,28-trioxahexacyclo[17.10.2.117,21.01,27.07,12.024,30]dotriaconta-5,7,9,11,21(32)-pentaen-31-yl] 3-methoxybenzoate has a molecular weight of 903.97 g/mol, XLogP of 4.24, 5 rotatable bonds, 4 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for [22-acetyloxy-14,19,25-trihydroxy-20,20,24,32-tetramethyl-13-[(2-methylpropan-2-yl)oxycarbonylamino]-3,15,23-trioxo-2,16,28-trioxahexacyclo[17.10.2.117,21.01,27.07,12.024,30]dotriaconta-5,7,9,11,21(32)-pentaen-31-yl] 3-methoxybenzoate is sourced from PubChem (CID 22748227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).