[(1S,2R,3R,4S,5S,7R,8S,9R,10R,11S)-2,7-diacetyloxy-11-(2-acetyloxypropan-2-yl)-5,9-dimethyl-14-oxo-4-propanoyloxy-16-oxatetracyclo[7.5.2.01,10.03,7]hexadec-12-en-8-yl] benzoate

C36H44O12 — CID 56601276

IUPAC[(1S,2R,3R,4S,5S,7R,8S,9R,10R,11S)-2,7-diacetyloxy-11-(2-acetyloxypropan-2-yl)-5,9-dimethyl-14-oxo-4-propanoyloxy-16-oxatetracyclo[7.5.2.01,10.03,7]hexadec-12-en-8-yl] benzoate
SMILESCCC(=O)O[C@@H]1[C@@H]2[C@@H](OC(C)=O)[C@@]34CO[C@@](C)([C@H](OC(=O)c5ccccc5)[C@@]2(OC(C)=O)C[C@@H]1C)[C@@H]3[C@@H](C(C)(C)OC(C)=O)C=CC4=O
InChIInChI=1S/C36H44O12/c1-9-26(41)45-28-19(2)17-36(48-22(5)39)27(28)30(44-20(3)37)35-18-43-34(8,32(36)46-31(42)23-13-11-10-12-14-23)29(35)24(15-16-25(35)40)33(6,7)47-21(4)38/h10-16,19,24,27-30,32H,9,17-18H2,1-8H3/t19-,24-,27+,28-,29-,30+,32-,34+,35+,36+/m0/s1
InChIKeySRKVJOIQCZXSCT-PQTFDODOSA-N
MW668.74 g/mol
LogP3.93
Rot. Bonds8

About [(1S,2R,3R,4S,5S,7R,8S,9R,10R,11S)-2,7-diacetyloxy-11-(2-acetyloxypropan-2-yl)-5,9-dimethyl-14-oxo-4-propanoyloxy-16-oxatetracyclo[7.5.2.01,10.03,7]hexadec-12-en-8-yl] benzoate

[(1S,2R,3R,4S,5S,7R,8S,9R,10R,11S)-2,7-diacetyloxy-11-(2-acetyloxypropan-2-yl)-5,9-dimethyl-14-oxo-4-propanoyloxy-16-oxatetracyclo[7.5.2.01,10.03,7]hexadec-12-en-8-yl] benzoate (PubChem CID 56601276) has the molecular formula C36H44O12 and a molecular weight of 668.74 g/mol. Its IUPAC name is [(1S,2R,3R,4S,5S,7R,8S,9R,10R,11S)-2,7-diacetyloxy-11-(2-acetyloxypropan-2-yl)-5,9-dimethyl-14-oxo-4-propanoyloxy-16-oxatetracyclo[7.5.2.01,10.03,7]hexadec-12-en-8-yl] benzoate.

Molecular Properties

Compound Name[(1S,2R,3R,4S,5S,7R,8S,9R,10R,11S)-2,7-diacetyloxy-11-(2-acetyloxypropan-2-yl)-5,9-dimethyl-14-oxo-4-propanoyloxy-16-oxatetracyclo[7.5.2.01,10.03,7]hexadec-12-en-8-yl] benzoate
PubChem CID56601276
Molecular FormulaC36H44O12
Molecular Weight668.74 g/mol
Exact Mass668.28
IUPAC Name[(1S,2R,3R,4S,5S,7R,8S,9R,10R,11S)-2,7-diacetyloxy-11-(2-acetyloxypropan-2-yl)-5,9-dimethyl-14-oxo-4-propanoyloxy-16-oxatetracyclo[7.5.2.01,10.03,7]hexadec-12-en-8-yl] benzoate
SMILESCCC(=O)O[C@@H]1[C@@H]2[C@@H](OC(C)=O)[C@@]34CO[C@@](C)([C@H](OC(=O)c5ccccc5)[C@@]2(OC(C)=O)C[C@@H]1C)[C@@H]3[C@@H](C(C)(C)OC(C)=O)C=CC4=O
InChIInChI=1S/C36H44O12/c1-9-26(41)45-28-19(2)17-36(48-22(5)39)27(28)30(44-20(3)37)35-18-43-34(8,32(36)46-31(42)23-13-11-10-12-14-23)29(35)24(15-16-25(35)40)33(6,7)47-21(4)38/h10-16,19,24,27-30,32H,9,17-18H2,1-8H3/t19-,24-,27+,28-,29-,30+,32-,34+,35+,36+/m0/s1
InChIKeySRKVJOIQCZXSCT-PQTFDODOSA-N
XLogP3.93
TPSA157.80 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds8
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500668.74
LogP ≤ 53.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze [(1S,2R,3R,4S,5S,7R,8S,9R,10R,11S)-2,7-diacetyloxy-11-(2-acetyloxypropan-2-yl)-5,9-dimethyl-14-oxo-4-propanoyloxy-16-oxatetracyclo[7.5.2.01,10.03,7]hexadec-12-en-8-yl] benzoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1S,2R,3R,4S,5S,7R,8S,9R,10R,11S)-2,7-diacetyloxy-11-(2-acetyloxypropan-2-yl)-5,9-dimethyl-14-oxo-4-propanoyloxy-16-oxatetracyclo[7.5.2.01,10.03,7]hexadec-12-en-8-yl] benzoate?
The IUPAC name of [(1S,2R,3R,4S,5S,7R,8S,9R,10R,11S)-2,7-diacetyloxy-11-(2-acetyloxypropan-2-yl)-5,9-dimethyl-14-oxo-4-propanoyloxy-16-oxatetracyclo[7.5.2.01,10.03,7]hexadec-12-en-8-yl] benzoate (CID 56601276) is [(1S,2R,3R,4S,5S,7R,8S,9R,10R,11S)-2,7-diacetyloxy-11-(2-acetyloxypropan-2-yl)-5,9-dimethyl-14-oxo-4-propanoyloxy-16-oxatetracyclo[7.5.2.01,10.03,7]hexadec-12-en-8-yl] benzoate.
What is the SMILES notation for [(1S,2R,3R,4S,5S,7R,8S,9R,10R,11S)-2,7-diacetyloxy-11-(2-acetyloxypropan-2-yl)-5,9-dimethyl-14-oxo-4-propanoyloxy-16-oxatetracyclo[7.5.2.01,10.03,7]hexadec-12-en-8-yl] benzoate?
The canonical SMILES for [(1S,2R,3R,4S,5S,7R,8S,9R,10R,11S)-2,7-diacetyloxy-11-(2-acetyloxypropan-2-yl)-5,9-dimethyl-14-oxo-4-propanoyloxy-16-oxatetracyclo[7.5.2.01,10.03,7]hexadec-12-en-8-yl] benzoate is CCC(=O)O[C@@H]1[C@@H]2[C@@H](OC(C)=O)[C@@]34CO[C@@](C)([C@H](OC(=O)c5ccccc5)[C@@]2(OC(C)=O)C[C@@H]1C)[C@@H]3[C@@H](C(C)(C)OC(C)=O)C=CC4=O.
What is the InChIKey of [(1S,2R,3R,4S,5S,7R,8S,9R,10R,11S)-2,7-diacetyloxy-11-(2-acetyloxypropan-2-yl)-5,9-dimethyl-14-oxo-4-propanoyloxy-16-oxatetracyclo[7.5.2.01,10.03,7]hexadec-12-en-8-yl] benzoate?
The InChIKey is SRKVJOIQCZXSCT-PQTFDODOSA-N. The full InChI is InChI=1S/C36H44O12/c1-9-26(41)45-28-19(2)17-36(48-22(5)39)27(28)30(44-20(3)37)35-18-43-34(8,32(36)46-31(42)23-13-11-10-12-14-23)29(35)24(15-16-25(35)40)33(6,7)47-21(4)38/h10-16,19,24,27-30,32H,9,17-18H2,1-8H3/t19-,24-,27+,28-,29-,30+,32-,34+,35+,36+/m0/s1.
What are the key properties of [(1S,2R,3R,4S,5S,7R,8S,9R,10R,11S)-2,7-diacetyloxy-11-(2-acetyloxypropan-2-yl)-5,9-dimethyl-14-oxo-4-propanoyloxy-16-oxatetracyclo[7.5.2.01,10.03,7]hexadec-12-en-8-yl] benzoate?
[(1S,2R,3R,4S,5S,7R,8S,9R,10R,11S)-2,7-diacetyloxy-11-(2-acetyloxypropan-2-yl)-5,9-dimethyl-14-oxo-4-propanoyloxy-16-oxatetracyclo[7.5.2.01,10.03,7]hexadec-12-en-8-yl] benzoate has a molecular weight of 668.74 g/mol, XLogP of 3.93, 8 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2R,3R,4S,5S,7R,8S,9R,10R,11S)-2,7-diacetyloxy-11-(2-acetyloxypropan-2-yl)-5,9-dimethyl-14-oxo-4-propanoyloxy-16-oxatetracyclo[7.5.2.01,10.03,7]hexadec-12-en-8-yl] benzoate is sourced from PubChem (CID 56601276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).