[(1S,4Z,13S,14R,17S,19S,22R,24S,25S,27R,31S)-22-acetyloxy-13-benzamido-14,19,25-trihydroxy-20,20,24,32-tetramethyl-3,15,23-trioxo-2,16,28-trioxahexacyclo[17.10.2.117,21.01,27.07,12.024,30]dotriaconta-4,7,9,11,21(32)-pentaen-31-yl] benzoate

C49H51NO14 — CID 10418198

About [(1S,4Z,13S,14R,17S,19S,22R,24S,25S,27R,31S)-22-acetyloxy-13-benzamido-14,19,25-trihydroxy-20,20,24,32-tetramethyl-3,15,23-trioxo-2,16,28-trioxahexacyclo[17.10.2.117,21.01,27.07,12.024,30]dotriaconta-4,7,9,11,21(32)-pentaen-31-yl] benzoate

[(1S,4Z,13S,14R,17S,19S,22R,24S,25S,27R,31S)-22-acetyloxy-13-benzamido-14,19,25-trihydroxy-20,20,24,32-tetramethyl-3,15,23-trioxo-2,16,28-trioxahexacyclo[17.10.2.117,21.01,27.07,12.024,30]dotriaconta-4,7,9,11,21(32)-pentaen-31-yl] benzoate (PubChem CID 10418198) has the molecular formula C49H51NO14 and a molecular weight of 877.94 g/mol. Its IUPAC name is [(1S,4Z,13S,14R,17S,19S,22R,24S,25S,27R,31S)-22-acetyloxy-13-benzamido-14,19,25-trihydroxy-20,20,24,32-tetramethyl-3,15,23-trioxo-2,16,28-trioxahexacyclo[17.10.2.117,21.01,27.07,12.024,30]dotriaconta-4,7,9,11,21(32)-pentaen-31-yl] benzoate.

Molecular Properties

• Compound Name: [(1S,4Z,13S,14R,17S,19S,22R,24S,25S,27R,31S)-22-acetyloxy-13-benzamido-14,19,25-trihydroxy-20,20,24,32-tetramethyl-3,15,23-trioxo-2,16,28-trioxahexacyclo[17.10.2.117,21.01,27.07,12.024,30]dotriaconta-4,7,9,11,21(32)-pentaen-31-yl] benzoate
• PubChem CID: 10418198
• Molecular Formula: C49H51NO14
• Molecular Weight: 877.94 g/mol
• Exact Mass: 877.33
• IUPAC Name: [(1S,4Z,13S,14R,17S,19S,22R,24S,25S,27R,31S)-22-acetyloxy-13-benzamido-14,19,25-trihydroxy-20,20,24,32-tetramethyl-3,15,23-trioxo-2,16,28-trioxahexacyclo[17.10.2.117,21.01,27.07,12.024,30]dotriaconta-4,7,9,11,21(32)-pentaen-31-yl] benzoate
• SMILES: CC(=O)OC1C(=O)C2(C)C(O)CC3OCC34OC(=O)/C=C\Cc3ccccc3C(NC(=O)c3ccccc3)C(O)C(=O)OC3CC(O)(C(OC(=O)c5ccccc5)C42)C(C)(C)C1=C3C
• InChI: InChI=1S/C49H51NO14/c1-26-32-24-49(59)42(63-44(57)30-18-10-7-11-19-30)40-47(5,41(55)39(61-27(2)51)36(26)46(49,3)4)33(52)23-34-48(40,25-60-34)64-35(53)22-14-20-28-15-12-13-21-31(28)37(38(54)45(58)62-32)50-43(56)29-16-8-6-9-17-29/h6-19,21-22,32-34,37-40,42,52,54,59H,20,23-25H2,1-5H3,(H,50,56)/b22-14-
• InChIKey: URTYAXZWDMPCMW-HMAPJEAMSA-N
• XLogP: 3.83
• TPSA: 221.29 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 14
• Rotatable Bonds: 5
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	877.94
LogP ≤ 5	3.83
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	14

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 [(1S,4Z,13S,14R,17S,19S,22R,24S,25S,27R,31S)-22-acetyloxy-13-benzamido-14,19,25-trihydroxy-20,20,24,32-tetramethyl-3,15,23-trioxo-2,16,28-trioxahexacyclo[17.10.2.117,21.01,27.07,12.024,30]dotriaconta-4,7,9,11,21(32)-pentaen-31-yl] benzoate?

The IUPAC name of [(1S,4Z,13S,14R,17S,19S,22R,24S,25S,27R,31S)-22-acetyloxy-13-benzamido-14,19,25-trihydroxy-20,20,24,32-tetramethyl-3,15,23-trioxo-2,16,28-trioxahexacyclo[17.10.2.117,21.01,27.07,12.024,30]dotriaconta-4,7,9,11,21(32)-pentaen-31-yl] benzoate (CID 10418198) is [(1S,4Z,13S,14R,17S,19S,22R,24S,25S,27R,31S)-22-acetyloxy-13-benzamido-14,19,25-trihydroxy-20,20,24,32-tetramethyl-3,15,23-trioxo-2,16,28-trioxahexacyclo[17.10.2.117,21.01,27.07,12.024,30]dotriaconta-4,7,9,11,21(32)-pentaen-31-yl] benzoate.

What is the SMILES notation for [(1S,4Z,13S,14R,17S,19S,22R,24S,25S,27R,31S)-22-acetyloxy-13-benzamido-14,19,25-trihydroxy-20,20,24,32-tetramethyl-3,15,23-trioxo-2,16,28-trioxahexacyclo[17.10.2.117,21.01,27.07,12.024,30]dotriaconta-4,7,9,11,21(32)-pentaen-31-yl] benzoate?

The canonical SMILES for [(1S,4Z,13S,14R,17S,19S,22R,24S,25S,27R,31S)-22-acetyloxy-13-benzamido-14,19,25-trihydroxy-20,20,24,32-tetramethyl-3,15,23-trioxo-2,16,28-trioxahexacyclo[17.10.2.117,21.01,27.07,12.024,30]dotriaconta-4,7,9,11,21(32)-pentaen-31-yl] benzoate is CC(=O)OC1C(=O)C2(C)C(O)CC3OCC34OC(=O)/C=C\Cc3ccccc3C(NC(=O)c3ccccc3)C(O)C(=O)OC3CC(O)(C(OC(=O)c5ccccc5)C42)C(C)(C)C1=C3C.

What is the InChIKey of [(1S,4Z,13S,14R,17S,19S,22R,24S,25S,27R,31S)-22-acetyloxy-13-benzamido-14,19,25-trihydroxy-20,20,24,32-tetramethyl-3,15,23-trioxo-2,16,28-trioxahexacyclo[17.10.2.117,21.01,27.07,12.024,30]dotriaconta-4,7,9,11,21(32)-pentaen-31-yl] benzoate?

The InChIKey is URTYAXZWDMPCMW-HMAPJEAMSA-N. The full InChI is InChI=1S/C49H51NO14/c1-26-32-24-49(59)42(63-44(57)30-18-10-7-11-19-30)40-47(5,41(55)39(61-27(2)51)36(26)46(49,3)4)33(52)23-34-48(40,25-60-34)64-35(53)22-14-20-28-15-12-13-21-31(28)37(38(54)45(58)62-32)50-43(56)29-16-8-6-9-17-29/h6-19,21-22,32-34,37-40,42,52,54,59H,20,23-25H2,1-5H3,(H,50,56)/b22-14-.

What are the key properties of [(1S,4Z,13S,14R,17S,19S,22R,24S,25S,27R,31S)-22-acetyloxy-13-benzamido-14,19,25-trihydroxy-20,20,24,32-tetramethyl-3,15,23-trioxo-2,16,28-trioxahexacyclo[17.10.2.117,21.01,27.07,12.024,30]dotriaconta-4,7,9,11,21(32)-pentaen-31-yl] benzoate?

[(1S,4Z,13S,14R,17S,19S,22R,24S,25S,27R,31S)-22-acetyloxy-13-benzamido-14,19,25-trihydroxy-20,20,24,32-tetramethyl-3,15,23-trioxo-2,16,28-trioxahexacyclo[17.10.2.117,21.01,27.07,12.024,30]dotriaconta-4,7,9,11,21(32)-pentaen-31-yl] benzoate has a molecular weight of 877.94 g/mol, XLogP of 3.83, 5 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S,4Z,13S,14R,17S,19S,22R,24S,25S,27R,31S)-22-acetyloxy-13-benzamido-14,19,25-trihydroxy-20,20,24,32-tetramethyl-3,15,23-trioxo-2,16,28-trioxahexacyclo[17.10.2.117,21.01,27.07,12.024,30]dotriaconta-4,7,9,11,21(32)-pentaen-31-yl] benzoate is sourced from PubChem (CID 10418198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).