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

C44H61NO15 — CID 10234560

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

[(1S,2S,4S,7R,9S,10S,12R,15S)-12-acetyloxy-15-[(2R,3S)-3-(3,3-dimethylbutanoylamino)-2-hydroxy-4,4-dimethylpentanoyl]oxy-1,9-dihydroxy-4-methoxycarbonyloxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate (PubChem CID 10234560) has the molecular formula C44H61NO15 and a molecular weight of 843.96 g/mol. Its IUPAC name is [(1S,2S,4S,7R,9S,10S,12R,15S)-12-acetyloxy-15-[(2R,3S)-3-(3,3-dimethylbutanoylamino)-2-hydroxy-4,4-dimethylpentanoyl]oxy-1,9-dihydroxy-4-methoxycarbonyloxy-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,2S,4S,7R,9S,10S,12R,15S)-12-acetyloxy-15-[(2R,3S)-3-(3,3-dimethylbutanoylamino)-2-hydroxy-4,4-dimethylpentanoyl]oxy-1,9-dihydroxy-4-methoxycarbonyloxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate
• PubChem CID: 10234560
• Molecular Formula: C44H61NO15
• Molecular Weight: 843.96 g/mol
• Exact Mass: 843.40
• IUPAC Name: [(1S,2S,4S,7R,9S,10S,12R,15S)-12-acetyloxy-15-[(2R,3S)-3-(3,3-dimethylbutanoylamino)-2-hydroxy-4,4-dimethylpentanoyl]oxy-1,9-dihydroxy-4-methoxycarbonyloxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate
• SMILES: COC(=O)O[C@@]12CO[C@@H]1C[C@H](O)[C@@]1(C)C(=O)[C@H](OC(C)=O)C3=C(C)[C@@H](OC(=O)[C@H](O)[C@@H](NC(=O)CC(C)(C)C)C(C)(C)C)C[C@@](O)(C(OC(=O)c4ccccc4)C12)C3(C)C
• InChI: InChI=1S/C44H61NO15/c1-22-25(58-37(52)30(49)33(40(6,7)8)45-28(48)20-39(3,4)5)19-44(54)35(59-36(51)24-16-14-13-15-17-24)32-42(11,34(50)31(57-23(2)46)29(22)41(44,9)10)26(47)18-27-43(32,21-56-27)60-38(53)55-12/h13-17,25-27,30-33,35,47,49,54H,18-21H2,1-12H3,(H,45,48)/t25-,26-,27+,30+,31+,32?,33+,35?,42+,43-,44+/m0/s1
• InChIKey: NXTXQJUSTPBUFJ-RCSHSZKGSA-N
• XLogP: 3.75
• TPSA: 230.52 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 15
• Rotatable Bonds: 9
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	843.96
LogP ≤ 5	3.75
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,2S,4S,7R,9S,10S,12R,15S)-12-acetyloxy-15-[(2R,3S)-3-(3,3-dimethylbutanoylamino)-2-hydroxy-4,4-dimethylpentanoyl]oxy-1,9-dihydroxy-4-methoxycarbonyloxy-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,2S,4S,7R,9S,10S,12R,15S)-12-acetyloxy-15-[(2R,3S)-3-(3,3-dimethylbutanoylamino)-2-hydroxy-4,4-dimethylpentanoyl]oxy-1,9-dihydroxy-4-methoxycarbonyloxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate (CID 10234560) is [(1S,2S,4S,7R,9S,10S,12R,15S)-12-acetyloxy-15-[(2R,3S)-3-(3,3-dimethylbutanoylamino)-2-hydroxy-4,4-dimethylpentanoyl]oxy-1,9-dihydroxy-4-methoxycarbonyloxy-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,2S,4S,7R,9S,10S,12R,15S)-12-acetyloxy-15-[(2R,3S)-3-(3,3-dimethylbutanoylamino)-2-hydroxy-4,4-dimethylpentanoyl]oxy-1,9-dihydroxy-4-methoxycarbonyloxy-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,2S,4S,7R,9S,10S,12R,15S)-12-acetyloxy-15-[(2R,3S)-3-(3,3-dimethylbutanoylamino)-2-hydroxy-4,4-dimethylpentanoyl]oxy-1,9-dihydroxy-4-methoxycarbonyloxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate is COC(=O)O[C@@]12CO[C@@H]1C[C@H](O)[C@@]1(C)C(=O)[C@H](OC(C)=O)C3=C(C)[C@@H](OC(=O)[C@H](O)[C@@H](NC(=O)CC(C)(C)C)C(C)(C)C)C[C@@](O)(C(OC(=O)c4ccccc4)C12)C3(C)C.

What is the InChIKey of [(1S,2S,4S,7R,9S,10S,12R,15S)-12-acetyloxy-15-[(2R,3S)-3-(3,3-dimethylbutanoylamino)-2-hydroxy-4,4-dimethylpentanoyl]oxy-1,9-dihydroxy-4-methoxycarbonyloxy-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 NXTXQJUSTPBUFJ-RCSHSZKGSA-N. The full InChI is InChI=1S/C44H61NO15/c1-22-25(58-37(52)30(49)33(40(6,7)8)45-28(48)20-39(3,4)5)19-44(54)35(59-36(51)24-16-14-13-15-17-24)32-42(11,34(50)31(57-23(2)46)29(22)41(44,9)10)26(47)18-27-43(32,21-56-27)60-38(53)55-12/h13-17,25-27,30-33,35,47,49,54H,18-21H2,1-12H3,(H,45,48)/t25-,26-,27+,30+,31+,32?,33+,35?,42+,43-,44+/m0/s1.

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

[(1S,2S,4S,7R,9S,10S,12R,15S)-12-acetyloxy-15-[(2R,3S)-3-(3,3-dimethylbutanoylamino)-2-hydroxy-4,4-dimethylpentanoyl]oxy-1,9-dihydroxy-4-methoxycarbonyloxy-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 843.96 g/mol, XLogP of 3.75, 9 rotatable bonds, 4 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S,2S,4S,7R,9S,10S,12R,15S)-12-acetyloxy-15-[(2R,3S)-3-(3,3-dimethylbutanoylamino)-2-hydroxy-4,4-dimethylpentanoyl]oxy-1,9-dihydroxy-4-methoxycarbonyloxy-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 10234560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).