[(1S,4S,9S,10S,12R)-4,12-diacetyloxy-1,9-dihydroxy-15-[(3S)-2-hydroxy-3-phenyl-3-(phenylmethoxycarbonylamino)propanoyl]oxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate

C48H53NO15 — CID 158559441

About [(1S,4S,9S,10S,12R)-4,12-diacetyloxy-1,9-dihydroxy-15-[(3S)-2-hydroxy-3-phenyl-3-(phenylmethoxycarbonylamino)propanoyl]oxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate

[(1S,4S,9S,10S,12R)-4,12-diacetyloxy-1,9-dihydroxy-15-[(3S)-2-hydroxy-3-phenyl-3-(phenylmethoxycarbonylamino)propanoyl]oxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate (PubChem CID 158559441) has the molecular formula C48H53NO15 and a molecular weight of 883.94 g/mol. Its IUPAC name is [(1S,4S,9S,10S,12R)-4,12-diacetyloxy-1,9-dihydroxy-15-[(3S)-2-hydroxy-3-phenyl-3-(phenylmethoxycarbonylamino)propanoyl]oxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate.

Molecular Properties

• Compound Name: [(1S,4S,9S,10S,12R)-4,12-diacetyloxy-1,9-dihydroxy-15-[(3S)-2-hydroxy-3-phenyl-3-(phenylmethoxycarbonylamino)propanoyl]oxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate
• PubChem CID: 158559441
• Molecular Formula: C48H53NO15
• Molecular Weight: 883.94 g/mol
• Exact Mass: 883.34
• IUPAC Name: [(1S,4S,9S,10S,12R)-4,12-diacetyloxy-1,9-dihydroxy-15-[(3S)-2-hydroxy-3-phenyl-3-(phenylmethoxycarbonylamino)propanoyl]oxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate
• SMILES: CC(=O)O[C@H]1C(=O)[C@@]2(C)C(C(OC(=O)c3ccccc3)[C@]3(O)CC(OC(=O)C(O)[C@@H](NC(=O)OCc4ccccc4)c4ccccc4)C(C)=C1C3(C)C)[C@]1(OC(C)=O)COC1C[C@@H]2O
• InChI: InChI=1S/C48H53NO15/c1-26-32(62-43(56)37(53)36(30-18-12-8-13-19-30)49-44(57)59-24-29-16-10-7-11-17-29)23-48(58)41(63-42(55)31-20-14-9-15-21-31)39-46(6,33(52)22-34-47(39,25-60-34)64-28(3)51)40(54)38(61-27(2)50)35(26)45(48,4)5/h7-21,32-34,36-39,41,52-53,58H,22-25H2,1-6H3,(H,49,57)/t32?,33-,34?,36-,37?,38+,39?,41?,46+,47-,48+/m0/s1
• InChIKey: XXGITWZCIHRAKS-GDRUDRARSA-N
• XLogP: 4.23
• TPSA: 230.52 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 15
• Rotatable Bonds: 11
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	883.94
LogP ≤ 5	4.23
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	15

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,4S,9S,10S,12R)-4,12-diacetyloxy-1,9-dihydroxy-15-[(3S)-2-hydroxy-3-phenyl-3-(phenylmethoxycarbonylamino)propanoyl]oxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate?

The IUPAC name of [(1S,4S,9S,10S,12R)-4,12-diacetyloxy-1,9-dihydroxy-15-[(3S)-2-hydroxy-3-phenyl-3-(phenylmethoxycarbonylamino)propanoyl]oxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate (CID 158559441) is [(1S,4S,9S,10S,12R)-4,12-diacetyloxy-1,9-dihydroxy-15-[(3S)-2-hydroxy-3-phenyl-3-(phenylmethoxycarbonylamino)propanoyl]oxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate.

What is the SMILES notation for [(1S,4S,9S,10S,12R)-4,12-diacetyloxy-1,9-dihydroxy-15-[(3S)-2-hydroxy-3-phenyl-3-(phenylmethoxycarbonylamino)propanoyl]oxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate?

The canonical SMILES for [(1S,4S,9S,10S,12R)-4,12-diacetyloxy-1,9-dihydroxy-15-[(3S)-2-hydroxy-3-phenyl-3-(phenylmethoxycarbonylamino)propanoyl]oxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate is CC(=O)O[C@H]1C(=O)[C@@]2(C)C(C(OC(=O)c3ccccc3)[C@]3(O)CC(OC(=O)C(O)[C@@H](NC(=O)OCc4ccccc4)c4ccccc4)C(C)=C1C3(C)C)[C@]1(OC(C)=O)COC1C[C@@H]2O.

What is the InChIKey of [(1S,4S,9S,10S,12R)-4,12-diacetyloxy-1,9-dihydroxy-15-[(3S)-2-hydroxy-3-phenyl-3-(phenylmethoxycarbonylamino)propanoyl]oxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate?

The InChIKey is XXGITWZCIHRAKS-GDRUDRARSA-N. The full InChI is InChI=1S/C48H53NO15/c1-26-32(62-43(56)37(53)36(30-18-12-8-13-19-30)49-44(57)59-24-29-16-10-7-11-17-29)23-48(58)41(63-42(55)31-20-14-9-15-21-31)39-46(6,33(52)22-34-47(39,25-60-34)64-28(3)51)40(54)38(61-27(2)50)35(26)45(48,4)5/h7-21,32-34,36-39,41,52-53,58H,22-25H2,1-6H3,(H,49,57)/t32?,33-,34?,36-,37?,38+,39?,41?,46+,47-,48+/m0/s1.

What are the key properties of [(1S,4S,9S,10S,12R)-4,12-diacetyloxy-1,9-dihydroxy-15-[(3S)-2-hydroxy-3-phenyl-3-(phenylmethoxycarbonylamino)propanoyl]oxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate?

[(1S,4S,9S,10S,12R)-4,12-diacetyloxy-1,9-dihydroxy-15-[(3S)-2-hydroxy-3-phenyl-3-(phenylmethoxycarbonylamino)propanoyl]oxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate has a molecular weight of 883.94 g/mol, XLogP of 4.23, 11 rotatable bonds, 4 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S,4S,9S,10S,12R)-4,12-diacetyloxy-1,9-dihydroxy-15-[(3S)-2-hydroxy-3-phenyl-3-(phenylmethoxycarbonylamino)propanoyl]oxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate is sourced from PubChem (CID 158559441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).