[(1S,2S,4S,7R,10S,12R,15R)-12-acetyloxy-15-[(2R,3S)-3-(5,5-dimethyl-2,4-dioxo-1,3-oxazolidin-3-yl)-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

C43H55NO17 — CID 58875371

IUPAC[(1S,2S,4S,7R,10S,12R,15R)-12-acetyloxy-15-[(2R,3S)-3-(5,5-dimethyl-2,4-dioxo-1,3-oxazolidin-3-yl)-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
SMILESCOC(=O)O[C@@]12CO[C@@H]1CC(O)[C@@]1(C)C(=O)[C@H](OC(C)=O)C3=C(C)[C@H](OC(=O)[C@H](O)[C@@H](N4C(=O)OC(C)(C)C4=O)C(C)(C)C)C[C@@](O)(C(OC(=O)c4ccccc4)C12)C3(C)C
InChIInChI=1S/C43H55NO17/c1-20-23(58-34(50)27(47)30(38(3,4)5)44-35(51)40(8,9)60-36(44)52)18-43(54)32(59-33(49)22-15-13-12-14-16-22)29-41(10,31(48)28(57-21(2)45)26(20)39(43,6)7)24(46)17-25-42(29,19-56-25)61-37(53)55-11/h12-16,23-25,27-30,32,46-47,54H,17-19H2,1-11H3/t23-,24?,25-,27-,28-,29?,30-,32?,41-,42+,43-/m1/s1
InChIKeyPIJMNJWDGNOYER-XMQKEKRCSA-N
MW857.90 g/mol
LogP2.96
Rot. Bonds8

About [(1S,2S,4S,7R,10S,12R,15R)-12-acetyloxy-15-[(2R,3S)-3-(5,5-dimethyl-2,4-dioxo-1,3-oxazolidin-3-yl)-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,10S,12R,15R)-12-acetyloxy-15-[(2R,3S)-3-(5,5-dimethyl-2,4-dioxo-1,3-oxazolidin-3-yl)-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 58875371) has the molecular formula C43H55NO17 and a molecular weight of 857.90 g/mol. Its IUPAC name is [(1S,2S,4S,7R,10S,12R,15R)-12-acetyloxy-15-[(2R,3S)-3-(5,5-dimethyl-2,4-dioxo-1,3-oxazolidin-3-yl)-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,10S,12R,15R)-12-acetyloxy-15-[(2R,3S)-3-(5,5-dimethyl-2,4-dioxo-1,3-oxazolidin-3-yl)-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 CID58875371
Molecular FormulaC43H55NO17
Molecular Weight857.90 g/mol
Exact Mass857.35
IUPAC Name[(1S,2S,4S,7R,10S,12R,15R)-12-acetyloxy-15-[(2R,3S)-3-(5,5-dimethyl-2,4-dioxo-1,3-oxazolidin-3-yl)-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
SMILESCOC(=O)O[C@@]12CO[C@@H]1CC(O)[C@@]1(C)C(=O)[C@H](OC(C)=O)C3=C(C)[C@H](OC(=O)[C@H](O)[C@@H](N4C(=O)OC(C)(C)C4=O)C(C)(C)C)C[C@@](O)(C(OC(=O)c4ccccc4)C12)C3(C)C
InChIInChI=1S/C43H55NO17/c1-20-23(58-34(50)27(47)30(38(3,4)5)44-35(51)40(8,9)60-36(44)52)18-43(54)32(59-33(49)22-15-13-12-14-16-22)29-41(10,31(48)28(57-21(2)45)26(20)39(43,6)7)24(46)17-25-42(29,19-56-25)61-37(53)55-11/h12-16,23-25,27-30,32,46-47,54H,17-19H2,1-11H3/t23-,24?,25-,27-,28-,29?,30-,32?,41-,42+,43-/m1/s1
InChIKeyPIJMNJWDGNOYER-XMQKEKRCSA-N
XLogP2.96
TPSA248.03 Ų
H-Bond Donors3
H-Bond Acceptors17
Rotatable Bonds8
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500857.90
LogP ≤ 52.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

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

Analyze [(1S,2S,4S,7R,10S,12R,15R)-12-acetyloxy-15-[(2R,3S)-3-(5,5-dimethyl-2,4-dioxo-1,3-oxazolidin-3-yl)-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 with MolForge

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Related Compounds

[(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4,12-diacetyloxy-15-[(2S,3R)-3-(5,5-dimethyl-2,4-dioxo-1,3-oxazolidin-3-yl)-2,5-dihydroxy-4,4-dimethylpentanoyl]oxy-1,9-dihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate
CID 10373386
[(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
[(1S,2S,3R,4S,7R,9S,10S,12R,15S)-12-acetyloxy-15-[(2R)-3-benzamido-2-hydroxy-3-phenylpropanoyl]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 58595723
[(1S,4S,9S,10S,12R)-4,12-diacetyloxy-15-[(3S)-3-(2,2-dimethylpropanoylamino)-2-hydroxy-3-phenylpropanoyl]oxy-1,9-dihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate
CID 159909907
[(1S,2S,4S,7R,9S,10S,12R,15S)-4,12-diacetyloxy-15-[(2S,3R)-3-benzamido-2-hydroxy-3-phenylpropanoyl]oxy-1,9-dihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate
CID 126761000
[(2R,4S,7R,10R,12R,15S)-4,12-diacetyloxy-15-(3-benzamido-2-hydroxy-3-phenylpropanoyl)oxy-1,9-dihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate
CID 91122402
[(1R,2S,3R,4S,7R,9S,10R,12R,15S)-4,12-diacetyloxy-15-[(2R,3S)-3-benzamido-2-hydroxy-3-phenylpropanoyl]oxy-1,9-dihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate
CID 6604814
[(1S,4S,7R,9S,10S,12R)-4,12-diacetyloxy-15-[(2R)-3-benzamido-2-hydroxy-3-phenylpropanoyl]oxy-1,9-dihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate
CID 58460861
[(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4,12-diacetyloxy-15-[(2S,3R)-3-benzamido-2-hydroxy-3-phenylpropanoyl]oxy-1,9-dihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate
CID 11506104
[(1R,2S,3R,4S,7R,9S,10S,12R,15R)-4,12-diacetyloxy-15-[(2R,3S)-3-benzamido-2-hydroxy-3-phenylpropanoyl]oxy-1,9-dihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate
CID 91885464
[(1R,2S,3R,4S,7R,9S,10S,12S,15S)-4,12-diacetyloxy-15-[(2R,3S)-3-benzamido-2-hydroxy-3-phenylpropanoyl]oxy-1,9-dihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate
CID 45489039
[(1R,4S,10S)-4,12-diacetyloxy-15-(3-benzamido-2-hydroxy-3-phenylpropanoyl)oxy-1,9-dihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate
CID 171036874

Frequently Asked Questions

What is the IUPAC name of [(1S,2S,4S,7R,10S,12R,15R)-12-acetyloxy-15-[(2R,3S)-3-(5,5-dimethyl-2,4-dioxo-1,3-oxazolidin-3-yl)-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,10S,12R,15R)-12-acetyloxy-15-[(2R,3S)-3-(5,5-dimethyl-2,4-dioxo-1,3-oxazolidin-3-yl)-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 58875371) is [(1S,2S,4S,7R,10S,12R,15R)-12-acetyloxy-15-[(2R,3S)-3-(5,5-dimethyl-2,4-dioxo-1,3-oxazolidin-3-yl)-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,10S,12R,15R)-12-acetyloxy-15-[(2R,3S)-3-(5,5-dimethyl-2,4-dioxo-1,3-oxazolidin-3-yl)-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,10S,12R,15R)-12-acetyloxy-15-[(2R,3S)-3-(5,5-dimethyl-2,4-dioxo-1,3-oxazolidin-3-yl)-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]1CC(O)[C@@]1(C)C(=O)[C@H](OC(C)=O)C3=C(C)[C@H](OC(=O)[C@H](O)[C@@H](N4C(=O)OC(C)(C)C4=O)C(C)(C)C)C[C@@](O)(C(OC(=O)c4ccccc4)C12)C3(C)C.
What is the InChIKey of [(1S,2S,4S,7R,10S,12R,15R)-12-acetyloxy-15-[(2R,3S)-3-(5,5-dimethyl-2,4-dioxo-1,3-oxazolidin-3-yl)-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 PIJMNJWDGNOYER-XMQKEKRCSA-N. The full InChI is InChI=1S/C43H55NO17/c1-20-23(58-34(50)27(47)30(38(3,4)5)44-35(51)40(8,9)60-36(44)52)18-43(54)32(59-33(49)22-15-13-12-14-16-22)29-41(10,31(48)28(57-21(2)45)26(20)39(43,6)7)24(46)17-25-42(29,19-56-25)61-37(53)55-11/h12-16,23-25,27-30,32,46-47,54H,17-19H2,1-11H3/t23-,24?,25-,27-,28-,29?,30-,32?,41-,42+,43-/m1/s1.
What are the key properties of [(1S,2S,4S,7R,10S,12R,15R)-12-acetyloxy-15-[(2R,3S)-3-(5,5-dimethyl-2,4-dioxo-1,3-oxazolidin-3-yl)-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,10S,12R,15R)-12-acetyloxy-15-[(2R,3S)-3-(5,5-dimethyl-2,4-dioxo-1,3-oxazolidin-3-yl)-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 857.90 g/mol, XLogP of 2.96, 8 rotatable bonds, 3 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2S,4S,7R,10S,12R,15R)-12-acetyloxy-15-[(2R,3S)-3-(5,5-dimethyl-2,4-dioxo-1,3-oxazolidin-3-yl)-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 58875371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).