[(1R,2R,9S,10S,12R,15R)-4-acetyloxy-1,9,12-trihydroxy-15-[(2S,3R)-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

C45H49NO13 — CID 163285251

About [(1R,2R,9S,10S,12R,15R)-4-acetyloxy-1,9,12-trihydroxy-15-[(2S,3R)-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

[(1R,2R,9S,10S,12R,15R)-4-acetyloxy-1,9,12-trihydroxy-15-[(2S,3R)-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 163285251) has the molecular formula C45H49NO13 and a molecular weight of 816.91 g/mol. Its IUPAC name is [(1R,2R,9S,10S,12R,15R)-4-acetyloxy-1,9,12-trihydroxy-15-[(2S,3R)-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: [(1R,2R,9S,10S,12R,15R)-4-acetyloxy-1,9,12-trihydroxy-15-[(2S,3R)-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: 163285251
• Molecular Formula: C45H49NO13
• Molecular Weight: 816.91 g/mol
• Exact Mass: 816.35
• IUPAC Name: [(1R,2R,9S,10S,12R,15R)-4-acetyloxy-1,9,12-trihydroxy-15-[(2S,3R)-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)N[C@H](c2ccccc2)[C@H](O)C(=O)O[C@@H]2C[C@]3(O)C(OC(=O)c4ccccc4)C4C5(OC(C)=O)COC5C[C@H](O)[C@@]4(C)C(=O)[C@H](O)C(=C2C)C3(C)C)c([2H])c1[2H]
• InChI: InChI=1S/C45H49NO13/c1-24-29(57-41(54)35(50)33(26-15-9-6-10-16-26)46-39(52)27-17-11-7-12-18-27)22-45(55)38(58-40(53)28-19-13-8-14-20-28)36-43(5,37(51)34(49)32(24)42(45,3)4)30(48)21-31-44(36,23-56-31)59-25(2)47/h6-20,29-31,33-36,38,48-50,55H,21-23H2,1-5H3,(H,46,52)/t29-,30+,31?,33-,34-,35+,36?,38?,43-,44?,45+/m1/s1/i7D,11D,12D,17D,18D
• InChIKey: TYLVGQKNNUHXIP-AMXONRNWSA-N
• XLogP: 3.16
• TPSA: 215.22 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 13
• Rotatable Bonds: 9
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	816.91
LogP ≤ 5	3.16
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	13

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 [(1R,2R,9S,10S,12R,15R)-4-acetyloxy-1,9,12-trihydroxy-15-[(2S,3R)-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 [(1R,2R,9S,10S,12R,15R)-4-acetyloxy-1,9,12-trihydroxy-15-[(2S,3R)-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 163285251) is [(1R,2R,9S,10S,12R,15R)-4-acetyloxy-1,9,12-trihydroxy-15-[(2S,3R)-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 [(1R,2R,9S,10S,12R,15R)-4-acetyloxy-1,9,12-trihydroxy-15-[(2S,3R)-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 [(1R,2R,9S,10S,12R,15R)-4-acetyloxy-1,9,12-trihydroxy-15-[(2S,3R)-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)N[C@H](c2ccccc2)[C@H](O)C(=O)O[C@@H]2C[C@]3(O)C(OC(=O)c4ccccc4)C4C5(OC(C)=O)COC5C[C@H](O)[C@@]4(C)C(=O)[C@H](O)C(=C2C)C3(C)C)c([2H])c1[2H].

What is the InChIKey of [(1R,2R,9S,10S,12R,15R)-4-acetyloxy-1,9,12-trihydroxy-15-[(2S,3R)-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 TYLVGQKNNUHXIP-AMXONRNWSA-N. The full InChI is InChI=1S/C45H49NO13/c1-24-29(57-41(54)35(50)33(26-15-9-6-10-16-26)46-39(52)27-17-11-7-12-18-27)22-45(55)38(58-40(53)28-19-13-8-14-20-28)36-43(5,37(51)34(49)32(24)42(45,3)4)30(48)21-31-44(36,23-56-31)59-25(2)47/h6-20,29-31,33-36,38,48-50,55H,21-23H2,1-5H3,(H,46,52)/t29-,30+,31?,33-,34-,35+,36?,38?,43-,44?,45+/m1/s1/i7D,11D,12D,17D,18D.

What are the key properties of [(1R,2R,9S,10S,12R,15R)-4-acetyloxy-1,9,12-trihydroxy-15-[(2S,3R)-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?

[(1R,2R,9S,10S,12R,15R)-4-acetyloxy-1,9,12-trihydroxy-15-[(2S,3R)-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 816.91 g/mol, XLogP of 3.16, 9 rotatable bonds, 5 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for [(1R,2R,9S,10S,12R,15R)-4-acetyloxy-1,9,12-trihydroxy-15-[(2S,3R)-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 163285251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).