[(1S,4S,7S,8S,15S)-4,12-diacetyloxy-1,8,9-trihydroxy-15-[2-hydroxy-3-[(2,3,4,5,6-pentadeuteriobenzoyl)amino]-3-phenylpropanoyl]oxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate

C47H51NO15 — CID 76974092

About [(1S,4S,7S,8S,15S)-4,12-diacetyloxy-1,8,9-trihydroxy-15-[2-hydroxy-3-[(2,3,4,5,6-pentadeuteriobenzoyl)amino]-3-phenylpropanoyl]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,7S,8S,15S)-4,12-diacetyloxy-1,8,9-trihydroxy-15-[2-hydroxy-3-[(2,3,4,5,6-pentadeuteriobenzoyl)amino]-3-phenylpropanoyl]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 76974092) has the molecular formula C47H51NO15 and a molecular weight of 874.95 g/mol. Its IUPAC name is [(1S,4S,7S,8S,15S)-4,12-diacetyloxy-1,8,9-trihydroxy-15-[2-hydroxy-3-[(2,3,4,5,6-pentadeuteriobenzoyl)amino]-3-phenylpropanoyl]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,7S,8S,15S)-4,12-diacetyloxy-1,8,9-trihydroxy-15-[2-hydroxy-3-[(2,3,4,5,6-pentadeuteriobenzoyl)amino]-3-phenylpropanoyl]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: 76974092
• Molecular Formula: C47H51NO15
• Molecular Weight: 874.95 g/mol
• Exact Mass: 874.36
• IUPAC Name: [(1S,4S,7S,8S,15S)-4,12-diacetyloxy-1,8,9-trihydroxy-15-[2-hydroxy-3-[(2,3,4,5,6-pentadeuteriobenzoyl)amino]-3-phenylpropanoyl]oxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate
• SMILES: [2H]c1c([2H])c([2H])c(C(=O)NC(c2ccccc2)C(O)C(=O)O[C@H]2C[C@@]3(O)C(OC(=O)c4ccccc4)C4C(C)(C(=O)C(OC(C)=O)C(=C2C)C3(C)C)C(O)[C@H](O)[C@@H]2OC[C@@]42OC(C)=O)c([2H])c1[2H]
• InChI: InChI=1S/C47H51NO15/c1-24-30(61-43(57)33(51)32(27-16-10-7-11-17-27)48-41(55)28-18-12-8-13-19-28)22-47(58)40(62-42(56)29-20-14-9-15-21-29)36-45(6,38(54)35(60-25(2)49)31(24)44(47,4)5)37(53)34(52)39-46(36,23-59-39)63-26(3)50/h7-21,30,32-37,39-40,51-53,58H,22-23H2,1-6H3,(H,48,55)/t30-,32?,33?,34-,35?,36?,37?,39-,40?,45?,46+,47+/m0/s1/i8D,12D,13D,18D,19D
• InChIKey: NDCWHEDPSFRTDA-JMOKYNJBSA-N
• XLogP: 2.71
• TPSA: 241.52 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 15
• Rotatable Bonds: 10
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	874.95
LogP ≤ 5	2.71
H-Bond Donors ≤ 5	5
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,7S,8S,15S)-4,12-diacetyloxy-1,8,9-trihydroxy-15-[2-hydroxy-3-[(2,3,4,5,6-pentadeuteriobenzoyl)amino]-3-phenylpropanoyl]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,7S,8S,15S)-4,12-diacetyloxy-1,8,9-trihydroxy-15-[2-hydroxy-3-[(2,3,4,5,6-pentadeuteriobenzoyl)amino]-3-phenylpropanoyl]oxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate (CID 76974092) is [(1S,4S,7S,8S,15S)-4,12-diacetyloxy-1,8,9-trihydroxy-15-[2-hydroxy-3-[(2,3,4,5,6-pentadeuteriobenzoyl)amino]-3-phenylpropanoyl]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,7S,8S,15S)-4,12-diacetyloxy-1,8,9-trihydroxy-15-[2-hydroxy-3-[(2,3,4,5,6-pentadeuteriobenzoyl)amino]-3-phenylpropanoyl]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,7S,8S,15S)-4,12-diacetyloxy-1,8,9-trihydroxy-15-[2-hydroxy-3-[(2,3,4,5,6-pentadeuteriobenzoyl)amino]-3-phenylpropanoyl]oxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate is [2H]c1c([2H])c([2H])c(C(=O)NC(c2ccccc2)C(O)C(=O)O[C@H]2C[C@@]3(O)C(OC(=O)c4ccccc4)C4C(C)(C(=O)C(OC(C)=O)C(=C2C)C3(C)C)C(O)[C@H](O)[C@@H]2OC[C@@]42OC(C)=O)c([2H])c1[2H].

What is the InChIKey of [(1S,4S,7S,8S,15S)-4,12-diacetyloxy-1,8,9-trihydroxy-15-[2-hydroxy-3-[(2,3,4,5,6-pentadeuteriobenzoyl)amino]-3-phenylpropanoyl]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 NDCWHEDPSFRTDA-JMOKYNJBSA-N. The full InChI is InChI=1S/C47H51NO15/c1-24-30(61-43(57)33(51)32(27-16-10-7-11-17-27)48-41(55)28-18-12-8-13-19-28)22-47(58)40(62-42(56)29-20-14-9-15-21-29)36-45(6,38(54)35(60-25(2)49)31(24)44(47,4)5)37(53)34(52)39-46(36,23-59-39)63-26(3)50/h7-21,30,32-37,39-40,51-53,58H,22-23H2,1-6H3,(H,48,55)/t30-,32?,33?,34-,35?,36?,37?,39-,40?,45?,46+,47+/m0/s1/i8D,12D,13D,18D,19D.

What are the key properties of [(1S,4S,7S,8S,15S)-4,12-diacetyloxy-1,8,9-trihydroxy-15-[2-hydroxy-3-[(2,3,4,5,6-pentadeuteriobenzoyl)amino]-3-phenylpropanoyl]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,7S,8S,15S)-4,12-diacetyloxy-1,8,9-trihydroxy-15-[2-hydroxy-3-[(2,3,4,5,6-pentadeuteriobenzoyl)amino]-3-phenylpropanoyl]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 874.95 g/mol, XLogP of 2.71, 10 rotatable bonds, 5 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S,4S,7S,8S,15S)-4,12-diacetyloxy-1,8,9-trihydroxy-15-[2-hydroxy-3-[(2,3,4,5,6-pentadeuteriobenzoyl)amino]-3-phenylpropanoyl]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 76974092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).