[(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

C43H55NO17 — CID 10373386

IUPAC[(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
SMILESCC(=O)O[C@H]1C(=O)[C@@]2(C)[C@H]([C@H](OC(=O)c3ccccc3)[C@]3(O)C[C@H](OC(=O)[C@@H](O)[C@H](N4C(=O)OC(C)(C)C4=O)C(C)(C)CO)C(C)=C1C3(C)C)[C@]1(OC(C)=O)CO[C@@H]1C[C@@H]2O
InChIInChI=1S/C43H55NO17/c1-20-24(58-35(52)28(49)31(38(4,5)18-45)44-36(53)40(8,9)61-37(44)54)17-43(55)33(59-34(51)23-14-12-11-13-15-23)30-41(10,25(48)16-26-42(30,19-56-26)60-22(3)47)32(50)29(57-21(2)46)27(20)39(43,6)7/h11-15,24-26,28-31,33,45,48-49,55H,16-19H2,1-10H3/t24-,25-,26+,28-,29+,30-,31-,33-,41+,42-,43+/m0/s1
InChIKeyRKKNETZWHBHWAX-DZXTWSBISA-N
MW857.90 g/mol
LogP1.71
Rot. Bonds10

About [(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

[(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 (PubChem CID 10373386) has the molecular formula C43H55NO17 and a molecular weight of 857.90 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID10373386
Molecular FormulaC43H55NO17
Molecular Weight857.90 g/mol
Exact Mass857.35
IUPAC Name[(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
SMILESCC(=O)O[C@H]1C(=O)[C@@]2(C)[C@H]([C@H](OC(=O)c3ccccc3)[C@]3(O)C[C@H](OC(=O)[C@@H](O)[C@H](N4C(=O)OC(C)(C)C4=O)C(C)(C)CO)C(C)=C1C3(C)C)[C@]1(OC(C)=O)CO[C@@H]1C[C@@H]2O
InChIInChI=1S/C43H55NO17/c1-20-24(58-35(52)28(49)31(38(4,5)18-45)44-36(53)40(8,9)61-37(44)54)17-43(55)33(59-34(51)23-14-12-11-13-15-23)30-41(10,25(48)16-26-42(30,19-56-26)60-22(3)47)32(50)29(57-21(2)46)27(20)39(43,6)7/h11-15,24-26,28-31,33,45,48-49,55H,16-19H2,1-10H3/t24-,25-,26+,28-,29+,30-,31-,33-,41+,42-,43+/m0/s1
InChIKeyRKKNETZWHBHWAX-DZXTWSBISA-N
XLogP1.71
TPSA259.03 Ų
H-Bond Donors4
H-Bond Acceptors17
Rotatable Bonds10
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500857.90
LogP ≤ 51.71
H-Bond Donors ≤ 54
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,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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is CC(=O)O[C@H]1C(=O)[C@@]2(C)[C@H]([C@H](OC(=O)c3ccccc3)[C@]3(O)C[C@H](OC(=O)[C@@H](O)[C@H](N4C(=O)OC(C)(C)C4=O)C(C)(C)CO)C(C)=C1C3(C)C)[C@]1(OC(C)=O)CO[C@@H]1C[C@@H]2O.
What is the InChIKey of [(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?
The InChIKey is RKKNETZWHBHWAX-DZXTWSBISA-N. The full InChI is InChI=1S/C43H55NO17/c1-20-24(58-35(52)28(49)31(38(4,5)18-45)44-36(53)40(8,9)61-37(44)54)17-43(55)33(59-34(51)23-14-12-11-13-15-23)30-41(10,25(48)16-26-42(30,19-56-26)60-22(3)47)32(50)29(57-21(2)46)27(20)39(43,6)7/h11-15,24-26,28-31,33,45,48-49,55H,16-19H2,1-10H3/t24-,25-,26+,28-,29+,30-,31-,33-,41+,42-,43+/m0/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 857.90 g/mol, XLogP of 1.71, 10 rotatable bonds, 4 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 10373386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).