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

C31H42O12 — CID 134133802

IUPAC[(1S,2R,3R,4S,5S,7R,8S,9R,10R,11S)-2,7,8-triacetyloxy-11-(2-acetyloxypropan-2-yl)-5,9-dimethyl-14-oxo-16-oxatetracyclo[7.5.2.01,10.03,7]hexadec-12-en-4-yl] propanoate
SMILESCCC(=O)O[C@@H]1[C@@H]2[C@@H](OC(C)=O)[C@@]34CO[C@@](C)([C@H](OC(C)=O)[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/C31H42O12/c1-10-22(37)41-24-15(2)13-31(43-19(6)35)23(24)26(39-16(3)32)30-14-38-29(9,27(31)40-17(4)33)25(30)20(11-12-21(30)36)28(7,8)42-18(5)34/h11-12,15,20,23-27H,10,13-14H2,1-9H3/t15-,20-,23+,24-,25-,26+,27-,29+,30+,31+/m0/s1
InChIKeyCXJDPEXIUOUAII-OQLYQZTESA-N
MW606.67 g/mol
LogP2.63
Rot. Bonds7

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

[(1S,2R,3R,4S,5S,7R,8S,9R,10R,11S)-2,7,8-triacetyloxy-11-(2-acetyloxypropan-2-yl)-5,9-dimethyl-14-oxo-16-oxatetracyclo[7.5.2.01,10.03,7]hexadec-12-en-4-yl] propanoate (PubChem CID 134133802) has the molecular formula C31H42O12 and a molecular weight of 606.67 g/mol. Its IUPAC name is [(1S,2R,3R,4S,5S,7R,8S,9R,10R,11S)-2,7,8-triacetyloxy-11-(2-acetyloxypropan-2-yl)-5,9-dimethyl-14-oxo-16-oxatetracyclo[7.5.2.01,10.03,7]hexadec-12-en-4-yl] propanoate.

Molecular Properties

Compound Name[(1S,2R,3R,4S,5S,7R,8S,9R,10R,11S)-2,7,8-triacetyloxy-11-(2-acetyloxypropan-2-yl)-5,9-dimethyl-14-oxo-16-oxatetracyclo[7.5.2.01,10.03,7]hexadec-12-en-4-yl] propanoate
PubChem CID134133802
Molecular FormulaC31H42O12
Molecular Weight606.67 g/mol
Exact Mass606.27
IUPAC Name[(1S,2R,3R,4S,5S,7R,8S,9R,10R,11S)-2,7,8-triacetyloxy-11-(2-acetyloxypropan-2-yl)-5,9-dimethyl-14-oxo-16-oxatetracyclo[7.5.2.01,10.03,7]hexadec-12-en-4-yl] propanoate
SMILESCCC(=O)O[C@@H]1[C@@H]2[C@@H](OC(C)=O)[C@@]34CO[C@@](C)([C@H](OC(C)=O)[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/C31H42O12/c1-10-22(37)41-24-15(2)13-31(43-19(6)35)23(24)26(39-16(3)32)30-14-38-29(9,27(31)40-17(4)33)25(30)20(11-12-21(30)36)28(7,8)42-18(5)34/h11-12,15,20,23-27H,10,13-14H2,1-9H3/t15-,20-,23+,24-,25-,26+,27-,29+,30+,31+/m0/s1
InChIKeyCXJDPEXIUOUAII-OQLYQZTESA-N
XLogP2.63
TPSA157.80 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500606.67
LogP ≤ 52.63
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)-2,7,8-triacetyloxy-11-(2-acetyloxypropan-2-yl)-5,9-dimethyl-14-oxo-16-oxatetracyclo[7.5.2.01,10.03,7]hexadec-12-en-4-yl] propanoate with MolForge

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Related Compounds

[(1R,2R,3R,4S,5S,7R,8S,9R,10R,11S,14R)-2,7-diacetyloxy-8-benzoyloxy-5,9-dimethyl-4-propanoyloxy-11-prop-1-en-2-yl-16-oxatetracyclo[7.5.2.01,10.03,7]hexadec-12-en-14-yl] pyridine-3-carboxylate
CID 134728686
[(1R,2S,3R,4S,5S,7R,8S,9R,10R,11S,14R)-2,7-diacetyloxy-14-benzoyloxy-5,9-dimethyl-4-propanoyloxy-11-prop-1-en-2-yl-16-oxatetracyclo[7.5.2.01,10.03,7]hexadec-12-en-8-yl] pyridine-3-carboxylate
CID 57390090
[(1R,2R,3R,4S,5S,7R,8S,9R,10R,11S,13S,15R)-2,7,8,16-tetraacetyloxy-5,9,12,12-tetramethyl-4-propanoyloxy-17-oxapentacyclo[7.6.2.01,10.03,7.011,13]heptadecan-15-yl] benzoate
CID 102429905
[2,7,8,12-tetraacetyloxy-5,9,12-trimethyl-15-(2-methylbutanoyloxy)-16-oxo-18-oxapentacyclo[7.7.2.01,10.03,7.011,14]octadecan-4-yl] pyridine-3-carboxylate
CID 73109100
[(1S,3S,4R,9R,10R,11R,12R,13R,15S,16S,17S,18R)-16-acetyloxy-18-benzoyloxy-13-hydroxy-8,8,11,15-tetramethyl-2,6-dioxo-12-propanoyloxy-7,20-dioxapentacyclo[9.7.2.01,10.04,9.013,17]icosan-3-yl] benzoate
CID 163028139
[2,7-diacetyloxy-5,9-dimethyl-11-prop-1-en-2-yl-4-propoxy-8-(pyridine-3-carbonyloxy)-16-oxatetracyclo[7.5.2.01,10.03,7]hexadec-12-en-14-yl] pyridine-3-carboxylate
CID 3765875
[(1S,2R,3aR,4S,5R,6E,11R,12E,13aS)-11-acetyloxy-3a,4-dihydroxy-2,5,8,8,12-pentamethyl-9-oxo-1,2,3,4,5,10,11,13a-octahydrocyclopenta[12]annulen-1-yl] propanoate
CID 162817281
[(1R,2R,3R,4S,5S,7R,9S,10R,11S,13S,15R)-1,9,15-triacetyloxy-7-hydroxy-5,9,12,12-tetramethyl-8-oxo-4-propanoyloxy-2-tetracyclo[8.5.0.03,7.011,13]pentadecanyl] benzoate
CID 100942069
[(1S,2S,3R,4S,8S,9R,10R,13R,14S,15R,16R)-2,3,14,15-tetraacetyloxy-9-hydroxy-4-(2-hydroxypropan-2-yl)-9,14-dimethyl-6-oxo-5-oxatetracyclo[11.2.1.01,10.04,8]hexadecan-16-yl] propanoate
CID 163088891
[(1S,2S,3aR,4S,5R,11R,13aS)-3a,4,11-triacetyloxy-2,5,8,8-tetramethyl-9-oxo-1,2,3,4,5,10,11,13a-octahydrocyclopenta[12]annulen-1-yl] 2-phenylacetate
CID 162849828
[(1R,2R,3R,4S,5S,7R,8R,9R,10R,11S,14R)-2,7-diacetyloxy-15-hydroxy-5,9-dimethyl-11-prop-1-en-2-yl-4,8-bis(pyridine-3-carbonyloxy)-16-oxatetracyclo[7.5.2.01,10.03,7]hexadec-12-en-14-yl] pyridine-3-carboxylate
CID 100918175
[(1R,2R,3R,4S,5S,7R,9S,10R,11S,13S,15R)-9,15-diacetyloxy-7-hydroxy-5,9,12,12-tetramethyl-2-(2-methylpropanoyloxy)-8-oxo-4-propanoyloxy-1-tetracyclo[8.5.0.03,7.011,13]pentadecanyl]methyl 2-methylpropanoate
CID 11802537

Frequently Asked Questions

What is the IUPAC name of [(1S,2R,3R,4S,5S,7R,8S,9R,10R,11S)-2,7,8-triacetyloxy-11-(2-acetyloxypropan-2-yl)-5,9-dimethyl-14-oxo-16-oxatetracyclo[7.5.2.01,10.03,7]hexadec-12-en-4-yl] propanoate?
The IUPAC name of [(1S,2R,3R,4S,5S,7R,8S,9R,10R,11S)-2,7,8-triacetyloxy-11-(2-acetyloxypropan-2-yl)-5,9-dimethyl-14-oxo-16-oxatetracyclo[7.5.2.01,10.03,7]hexadec-12-en-4-yl] propanoate (CID 134133802) is [(1S,2R,3R,4S,5S,7R,8S,9R,10R,11S)-2,7,8-triacetyloxy-11-(2-acetyloxypropan-2-yl)-5,9-dimethyl-14-oxo-16-oxatetracyclo[7.5.2.01,10.03,7]hexadec-12-en-4-yl] propanoate.
What is the SMILES notation for [(1S,2R,3R,4S,5S,7R,8S,9R,10R,11S)-2,7,8-triacetyloxy-11-(2-acetyloxypropan-2-yl)-5,9-dimethyl-14-oxo-16-oxatetracyclo[7.5.2.01,10.03,7]hexadec-12-en-4-yl] propanoate?
The canonical SMILES for [(1S,2R,3R,4S,5S,7R,8S,9R,10R,11S)-2,7,8-triacetyloxy-11-(2-acetyloxypropan-2-yl)-5,9-dimethyl-14-oxo-16-oxatetracyclo[7.5.2.01,10.03,7]hexadec-12-en-4-yl] propanoate is CCC(=O)O[C@@H]1[C@@H]2[C@@H](OC(C)=O)[C@@]34CO[C@@](C)([C@H](OC(C)=O)[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)-2,7,8-triacetyloxy-11-(2-acetyloxypropan-2-yl)-5,9-dimethyl-14-oxo-16-oxatetracyclo[7.5.2.01,10.03,7]hexadec-12-en-4-yl] propanoate?
The InChIKey is CXJDPEXIUOUAII-OQLYQZTESA-N. The full InChI is InChI=1S/C31H42O12/c1-10-22(37)41-24-15(2)13-31(43-19(6)35)23(24)26(39-16(3)32)30-14-38-29(9,27(31)40-17(4)33)25(30)20(11-12-21(30)36)28(7,8)42-18(5)34/h11-12,15,20,23-27H,10,13-14H2,1-9H3/t15-,20-,23+,24-,25-,26+,27-,29+,30+,31+/m0/s1.
What are the key properties of [(1S,2R,3R,4S,5S,7R,8S,9R,10R,11S)-2,7,8-triacetyloxy-11-(2-acetyloxypropan-2-yl)-5,9-dimethyl-14-oxo-16-oxatetracyclo[7.5.2.01,10.03,7]hexadec-12-en-4-yl] propanoate?
[(1S,2R,3R,4S,5S,7R,8S,9R,10R,11S)-2,7,8-triacetyloxy-11-(2-acetyloxypropan-2-yl)-5,9-dimethyl-14-oxo-16-oxatetracyclo[7.5.2.01,10.03,7]hexadec-12-en-4-yl] propanoate has a molecular weight of 606.67 g/mol, XLogP of 2.63, 7 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)-2,7,8-triacetyloxy-11-(2-acetyloxypropan-2-yl)-5,9-dimethyl-14-oxo-16-oxatetracyclo[7.5.2.01,10.03,7]hexadec-12-en-4-yl] propanoate is sourced from PubChem (CID 134133802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).