[(2S,3R,4S,7R,9S,11R,13R,16R)-4,13-diacetyloxy-16-[(2R,3S)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]oxy-15,21,21-trimethyl-12,19-dioxo-6,18,20-trioxahexacyclo[12.6.1.01,17.03,11.04,7.09,11]henicos-14-en-2-yl] benzoate

C46H51NO16 — CID 146028423

About [(2S,3R,4S,7R,9S,11R,13R,16R)-4,13-diacetyloxy-16-[(2R,3S)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]oxy-15,21,21-trimethyl-12,19-dioxo-6,18,20-trioxahexacyclo[12.6.1.01,17.03,11.04,7.09,11]henicos-14-en-2-yl] benzoate

[(2S,3R,4S,7R,9S,11R,13R,16R)-4,13-diacetyloxy-16-[(2R,3S)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]oxy-15,21,21-trimethyl-12,19-dioxo-6,18,20-trioxahexacyclo[12.6.1.01,17.03,11.04,7.09,11]henicos-14-en-2-yl] benzoate (PubChem CID 146028423) has the molecular formula C46H51NO16 and a molecular weight of 873.90 g/mol. Its IUPAC name is [(2S,3R,4S,7R,9S,11R,13R,16R)-4,13-diacetyloxy-16-[(2R,3S)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]oxy-15,21,21-trimethyl-12,19-dioxo-6,18,20-trioxahexacyclo[12.6.1.01,17.03,11.04,7.09,11]henicos-14-en-2-yl] benzoate.

Molecular Properties

• Compound Name: [(2S,3R,4S,7R,9S,11R,13R,16R)-4,13-diacetyloxy-16-[(2R,3S)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]oxy-15,21,21-trimethyl-12,19-dioxo-6,18,20-trioxahexacyclo[12.6.1.01,17.03,11.04,7.09,11]henicos-14-en-2-yl] benzoate
• PubChem CID: 146028423
• Molecular Formula: C46H51NO16
• Molecular Weight: 873.90 g/mol
• Exact Mass: 873.32
• IUPAC Name: [(2S,3R,4S,7R,9S,11R,13R,16R)-4,13-diacetyloxy-16-[(2R,3S)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]oxy-15,21,21-trimethyl-12,19-dioxo-6,18,20-trioxahexacyclo[12.6.1.01,17.03,11.04,7.09,11]henicos-14-en-2-yl] benzoate
• SMILES: CC(=O)O[C@H]1C(=O)[C@]23C[C@H]2C[C@H]2OC[C@@]2(OC(C)=O)[C@H]3[C@H](OC(=O)c2ccccc2)C23OC(=O)OC2[C@H](OC(=O)[C@H](O)[C@@H](NC(=O)OC(C)(C)C)c2ccccc2)C(C)=C1C3(C)C
• InChI: InChI=1S/C46H51NO16/c1-22-29-33(57-23(2)48)35(51)44-20-27(44)19-28-45(21-56-28,61-24(3)49)34(44)37(59-38(52)26-17-13-10-14-18-26)46(43(29,7)8)36(60-41(55)63-46)32(22)58-39(53)31(50)30(25-15-11-9-12-16-25)47-40(54)62-42(4,5)6/h9-18,27-28,30-34,36-37,50H,19-21H2,1-8H3,(H,47,54)/t27-,28-,30+,31-,32-,33-,34+,36?,37+,44-,45+,46?/m1/s1
• InChIKey: HXZQYVQXHPNLLC-BAIMCMFKSA-N
• XLogP: 4.62
• TPSA: 225.59 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 16
• Rotatable Bonds: 9
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	873.90
LogP ≤ 5	4.62
H-Bond Donors ≤ 5	2
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 [(2S,3R,4S,7R,9S,11R,13R,16R)-4,13-diacetyloxy-16-[(2R,3S)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]oxy-15,21,21-trimethyl-12,19-dioxo-6,18,20-trioxahexacyclo[12.6.1.01,17.03,11.04,7.09,11]henicos-14-en-2-yl] benzoate?

The IUPAC name of [(2S,3R,4S,7R,9S,11R,13R,16R)-4,13-diacetyloxy-16-[(2R,3S)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]oxy-15,21,21-trimethyl-12,19-dioxo-6,18,20-trioxahexacyclo[12.6.1.01,17.03,11.04,7.09,11]henicos-14-en-2-yl] benzoate (CID 146028423) is [(2S,3R,4S,7R,9S,11R,13R,16R)-4,13-diacetyloxy-16-[(2R,3S)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]oxy-15,21,21-trimethyl-12,19-dioxo-6,18,20-trioxahexacyclo[12.6.1.01,17.03,11.04,7.09,11]henicos-14-en-2-yl] benzoate.

What is the SMILES notation for [(2S,3R,4S,7R,9S,11R,13R,16R)-4,13-diacetyloxy-16-[(2R,3S)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]oxy-15,21,21-trimethyl-12,19-dioxo-6,18,20-trioxahexacyclo[12.6.1.01,17.03,11.04,7.09,11]henicos-14-en-2-yl] benzoate?

The canonical SMILES for [(2S,3R,4S,7R,9S,11R,13R,16R)-4,13-diacetyloxy-16-[(2R,3S)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]oxy-15,21,21-trimethyl-12,19-dioxo-6,18,20-trioxahexacyclo[12.6.1.01,17.03,11.04,7.09,11]henicos-14-en-2-yl] benzoate is CC(=O)O[C@H]1C(=O)[C@]23C[C@H]2C[C@H]2OC[C@@]2(OC(C)=O)[C@H]3[C@H](OC(=O)c2ccccc2)C23OC(=O)OC2[C@H](OC(=O)[C@H](O)[C@@H](NC(=O)OC(C)(C)C)c2ccccc2)C(C)=C1C3(C)C.

What is the InChIKey of [(2S,3R,4S,7R,9S,11R,13R,16R)-4,13-diacetyloxy-16-[(2R,3S)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]oxy-15,21,21-trimethyl-12,19-dioxo-6,18,20-trioxahexacyclo[12.6.1.01,17.03,11.04,7.09,11]henicos-14-en-2-yl] benzoate?

The InChIKey is HXZQYVQXHPNLLC-BAIMCMFKSA-N. The full InChI is InChI=1S/C46H51NO16/c1-22-29-33(57-23(2)48)35(51)44-20-27(44)19-28-45(21-56-28,61-24(3)49)34(44)37(59-38(52)26-17-13-10-14-18-26)46(43(29,7)8)36(60-41(55)63-46)32(22)58-39(53)31(50)30(25-15-11-9-12-16-25)47-40(54)62-42(4,5)6/h9-18,27-28,30-34,36-37,50H,19-21H2,1-8H3,(H,47,54)/t27-,28-,30+,31-,32-,33-,34+,36?,37+,44-,45+,46?/m1/s1.

What are the key properties of [(2S,3R,4S,7R,9S,11R,13R,16R)-4,13-diacetyloxy-16-[(2R,3S)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]oxy-15,21,21-trimethyl-12,19-dioxo-6,18,20-trioxahexacyclo[12.6.1.01,17.03,11.04,7.09,11]henicos-14-en-2-yl] benzoate?

[(2S,3R,4S,7R,9S,11R,13R,16R)-4,13-diacetyloxy-16-[(2R,3S)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]oxy-15,21,21-trimethyl-12,19-dioxo-6,18,20-trioxahexacyclo[12.6.1.01,17.03,11.04,7.09,11]henicos-14-en-2-yl] benzoate has a molecular weight of 873.90 g/mol, XLogP of 4.62, 9 rotatable bonds, 2 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S,3R,4S,7R,9S,11R,13R,16R)-4,13-diacetyloxy-16-[(2R,3S)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]oxy-15,21,21-trimethyl-12,19-dioxo-6,18,20-trioxahexacyclo[12.6.1.01,17.03,11.04,7.09,11]henicos-14-en-2-yl] benzoate is sourced from PubChem (CID 146028423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).