[(2R,3R,4S,7R,9S,11R,13R,16S)-4,13-diacetyloxy-16-[(2R,3S)-2-heptanoyloxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]oxy-15,18,18-trimethyl-12-oxo-6-oxapentacyclo[12.3.1.03,11.04,7.09,11]octadec-14-en-2-yl] benzoate

C52H65NO14 — CID 58371296

About [(2R,3R,4S,7R,9S,11R,13R,16S)-4,13-diacetyloxy-16-[(2R,3S)-2-heptanoyloxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]oxy-15,18,18-trimethyl-12-oxo-6-oxapentacyclo[12.3.1.03,11.04,7.09,11]octadec-14-en-2-yl] benzoate

[(2R,3R,4S,7R,9S,11R,13R,16S)-4,13-diacetyloxy-16-[(2R,3S)-2-heptanoyloxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]oxy-15,18,18-trimethyl-12-oxo-6-oxapentacyclo[12.3.1.03,11.04,7.09,11]octadec-14-en-2-yl] benzoate (PubChem CID 58371296) has the molecular formula C52H65NO14 and a molecular weight of 928.08 g/mol. Its IUPAC name is [(2R,3R,4S,7R,9S,11R,13R,16S)-4,13-diacetyloxy-16-[(2R,3S)-2-heptanoyloxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]oxy-15,18,18-trimethyl-12-oxo-6-oxapentacyclo[12.3.1.03,11.04,7.09,11]octadec-14-en-2-yl] benzoate.

Molecular Properties

• Compound Name: [(2R,3R,4S,7R,9S,11R,13R,16S)-4,13-diacetyloxy-16-[(2R,3S)-2-heptanoyloxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]oxy-15,18,18-trimethyl-12-oxo-6-oxapentacyclo[12.3.1.03,11.04,7.09,11]octadec-14-en-2-yl] benzoate
• PubChem CID: 58371296
• Molecular Formula: C52H65NO14
• Molecular Weight: 928.08 g/mol
• Exact Mass: 927.44
• IUPAC Name: [(2R,3R,4S,7R,9S,11R,13R,16S)-4,13-diacetyloxy-16-[(2R,3S)-2-heptanoyloxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]oxy-15,18,18-trimethyl-12-oxo-6-oxapentacyclo[12.3.1.03,11.04,7.09,11]octadec-14-en-2-yl] benzoate
• SMILES: CCCCCCC(=O)O[C@@H](C(=O)O[C@H]1CC2[C@@H](OC(=O)c3ccccc3)[C@@H]3[C@]4(OC(C)=O)CO[C@@H]4C[C@@H]4C[C@@]43C(=O)[C@H](OC(C)=O)C(=C1C)C2(C)C)[C@@H](NC(=O)OC(C)(C)C)c1ccccc1
• InChI: InChI=1S/C52H65NO14/c1-10-11-12-19-24-38(56)64-43(40(32-20-15-13-16-21-32)53-48(60)67-49(5,6)7)47(59)63-36-26-35-41(65-46(58)33-22-17-14-18-23-33)44-51(27-34(51)25-37-52(44,28-61-37)66-31(4)55)45(57)42(62-30(3)54)39(29(36)2)50(35,8)9/h13-18,20-23,34-37,40-44H,10-12,19,24-28H2,1-9H3,(H,53,60)/t34-,35?,36+,37-,40+,41-,42-,43-,44+,51-,52+/m1/s1
• InChIKey: RJQKKZBMZRXWST-STLVTPBZSA-N
• XLogP: 7.88
• TPSA: 196.13 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 14
• Rotatable Bonds: 15
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	928.08
LogP ≤ 5	7.88
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4S,7R,9S,11R,13R,16S)-4,13-diacetyloxy-16-[(2R,3S)-2-heptanoyloxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]oxy-15,18,18-trimethyl-12-oxo-6-oxapentacyclo[12.3.1.03,11.04,7.09,11]octadec-14-en-2-yl] benzoate?

The IUPAC name of [(2R,3R,4S,7R,9S,11R,13R,16S)-4,13-diacetyloxy-16-[(2R,3S)-2-heptanoyloxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]oxy-15,18,18-trimethyl-12-oxo-6-oxapentacyclo[12.3.1.03,11.04,7.09,11]octadec-14-en-2-yl] benzoate (CID 58371296) is [(2R,3R,4S,7R,9S,11R,13R,16S)-4,13-diacetyloxy-16-[(2R,3S)-2-heptanoyloxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]oxy-15,18,18-trimethyl-12-oxo-6-oxapentacyclo[12.3.1.03,11.04,7.09,11]octadec-14-en-2-yl] benzoate.

What is the SMILES notation for [(2R,3R,4S,7R,9S,11R,13R,16S)-4,13-diacetyloxy-16-[(2R,3S)-2-heptanoyloxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]oxy-15,18,18-trimethyl-12-oxo-6-oxapentacyclo[12.3.1.03,11.04,7.09,11]octadec-14-en-2-yl] benzoate?

The canonical SMILES for [(2R,3R,4S,7R,9S,11R,13R,16S)-4,13-diacetyloxy-16-[(2R,3S)-2-heptanoyloxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]oxy-15,18,18-trimethyl-12-oxo-6-oxapentacyclo[12.3.1.03,11.04,7.09,11]octadec-14-en-2-yl] benzoate is CCCCCCC(=O)O[C@@H](C(=O)O[C@H]1CC2[C@@H](OC(=O)c3ccccc3)[C@@H]3[C@]4(OC(C)=O)CO[C@@H]4C[C@@H]4C[C@@]43C(=O)[C@H](OC(C)=O)C(=C1C)C2(C)C)[C@@H](NC(=O)OC(C)(C)C)c1ccccc1.

What is the InChIKey of [(2R,3R,4S,7R,9S,11R,13R,16S)-4,13-diacetyloxy-16-[(2R,3S)-2-heptanoyloxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]oxy-15,18,18-trimethyl-12-oxo-6-oxapentacyclo[12.3.1.03,11.04,7.09,11]octadec-14-en-2-yl] benzoate?

The InChIKey is RJQKKZBMZRXWST-STLVTPBZSA-N. The full InChI is InChI=1S/C52H65NO14/c1-10-11-12-19-24-38(56)64-43(40(32-20-15-13-16-21-32)53-48(60)67-49(5,6)7)47(59)63-36-26-35-41(65-46(58)33-22-17-14-18-23-33)44-51(27-34(51)25-37-52(44,28-61-37)66-31(4)55)45(57)42(62-30(3)54)39(29(36)2)50(35,8)9/h13-18,20-23,34-37,40-44H,10-12,19,24-28H2,1-9H3,(H,53,60)/t34-,35?,36+,37-,40+,41-,42-,43-,44+,51-,52+/m1/s1.

What are the key properties of [(2R,3R,4S,7R,9S,11R,13R,16S)-4,13-diacetyloxy-16-[(2R,3S)-2-heptanoyloxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]oxy-15,18,18-trimethyl-12-oxo-6-oxapentacyclo[12.3.1.03,11.04,7.09,11]octadec-14-en-2-yl] benzoate?

[(2R,3R,4S,7R,9S,11R,13R,16S)-4,13-diacetyloxy-16-[(2R,3S)-2-heptanoyloxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]oxy-15,18,18-trimethyl-12-oxo-6-oxapentacyclo[12.3.1.03,11.04,7.09,11]octadec-14-en-2-yl] benzoate has a molecular weight of 928.08 g/mol, XLogP of 7.88, 15 rotatable bonds, 1 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3R,4S,7R,9S,11R,13R,16S)-4,13-diacetyloxy-16-[(2R,3S)-2-heptanoyloxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]oxy-15,18,18-trimethyl-12-oxo-6-oxapentacyclo[12.3.1.03,11.04,7.09,11]octadec-14-en-2-yl] benzoate is sourced from PubChem (CID 58371296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).