[(1S,2S,3S,4R,5R,7S,9R,12R,15S,16S)-4,15-diacetyloxy-1-(acetyloxymethyl)-7-hydroxy-5,9,11,11-tetramethyl-8-oxo-10-oxatetracyclo[7.6.1.03,7.012,16]hexadec-13-en-2-yl] benzoate

C33H40O11 — CID 102237976

IUPAC[(1S,2S,3S,4R,5R,7S,9R,12R,15S,16S)-4,15-diacetyloxy-1-(acetyloxymethyl)-7-hydroxy-5,9,11,11-tetramethyl-8-oxo-10-oxatetracyclo[7.6.1.03,7.012,16]hexadec-13-en-2-yl] benzoate
SMILESCC(=O)OC[C@]12[C@@H](OC(C)=O)C=C[C@@H]3[C@@H]1[C@@](C)(OC3(C)C)C(=O)[C@]1(O)C[C@@H](C)[C@@H](OC(C)=O)[C@H]1[C@@H]2OC(=O)c1ccccc1
InChIInChI=1S/C33H40O11/c1-17-15-33(39)24(25(17)42-20(4)36)27(43-28(37)21-11-9-8-10-12-21)32(16-40-18(2)34)23(41-19(3)35)14-13-22-26(32)31(7,29(33)38)44-30(22,5)6/h8-14,17,22-27,39H,15-16H2,1-7H3/t17-,22-,23+,24+,25-,26-,27+,31-,32+,33+/m1/s1
InChIKeyPGEIXGCPAXFUOK-ITIDTGRDSA-N
MW612.67 g/mol
LogP2.96
Rot. Bonds6

About [(1S,2S,3S,4R,5R,7S,9R,12R,15S,16S)-4,15-diacetyloxy-1-(acetyloxymethyl)-7-hydroxy-5,9,11,11-tetramethyl-8-oxo-10-oxatetracyclo[7.6.1.03,7.012,16]hexadec-13-en-2-yl] benzoate

[(1S,2S,3S,4R,5R,7S,9R,12R,15S,16S)-4,15-diacetyloxy-1-(acetyloxymethyl)-7-hydroxy-5,9,11,11-tetramethyl-8-oxo-10-oxatetracyclo[7.6.1.03,7.012,16]hexadec-13-en-2-yl] benzoate (PubChem CID 102237976) has the molecular formula C33H40O11 and a molecular weight of 612.67 g/mol. Its IUPAC name is [(1S,2S,3S,4R,5R,7S,9R,12R,15S,16S)-4,15-diacetyloxy-1-(acetyloxymethyl)-7-hydroxy-5,9,11,11-tetramethyl-8-oxo-10-oxatetracyclo[7.6.1.03,7.012,16]hexadec-13-en-2-yl] benzoate.

Molecular Properties

Compound Name[(1S,2S,3S,4R,5R,7S,9R,12R,15S,16S)-4,15-diacetyloxy-1-(acetyloxymethyl)-7-hydroxy-5,9,11,11-tetramethyl-8-oxo-10-oxatetracyclo[7.6.1.03,7.012,16]hexadec-13-en-2-yl] benzoate
PubChem CID102237976
Molecular FormulaC33H40O11
Molecular Weight612.67 g/mol
Exact Mass612.26
IUPAC Name[(1S,2S,3S,4R,5R,7S,9R,12R,15S,16S)-4,15-diacetyloxy-1-(acetyloxymethyl)-7-hydroxy-5,9,11,11-tetramethyl-8-oxo-10-oxatetracyclo[7.6.1.03,7.012,16]hexadec-13-en-2-yl] benzoate
SMILESCC(=O)OC[C@]12[C@@H](OC(C)=O)C=C[C@@H]3[C@@H]1[C@@](C)(OC3(C)C)C(=O)[C@]1(O)C[C@@H](C)[C@@H](OC(C)=O)[C@H]1[C@@H]2OC(=O)c1ccccc1
InChIInChI=1S/C33H40O11/c1-17-15-33(39)24(25(17)42-20(4)36)27(43-28(37)21-11-9-8-10-12-21)32(16-40-18(2)34)23(41-19(3)35)14-13-22-26(32)31(7,29(33)38)44-30(22,5)6/h8-14,17,22-27,39H,15-16H2,1-7H3/t17-,22-,23+,24+,25-,26-,27+,31-,32+,33+/m1/s1
InChIKeyPGEIXGCPAXFUOK-ITIDTGRDSA-N
XLogP2.96
TPSA151.73 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500612.67
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze [(1S,2S,3S,4R,5R,7S,9R,12R,15S,16S)-4,15-diacetyloxy-1-(acetyloxymethyl)-7-hydroxy-5,9,11,11-tetramethyl-8-oxo-10-oxatetracyclo[7.6.1.03,7.012,16]hexadec-13-en-2-yl] benzoate with MolForge

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Related Compounds

[4,15-diacetyloxy-1-(acetyloxymethyl)-7-hydroxy-5,9,11,11-tetramethyl-8-oxo-10-oxatetracyclo[7.6.1.03,7.012,16]hexadec-13-en-2-yl] benzoate
CID 85202338
[(1S,2S,3aR,5S,5aR,6S,9R,9aR,10R,10aR)-1,9-diacetyloxy-9a-(acetyloxymethyl)-3a,5-dihydroxy-2,5-dimethyl-4-oxo-6-prop-1-en-2-yl-1,2,3,5a,6,9,10,10a-octahydrobenzo[f]azulen-10-yl] butanoate
CID 12041105
[(1R,2R,3R,4S,5S,7R,9S,10R,11S,13S,15R)-4,7,15-triacetyloxy-1-(acetyloxymethyl)-9-hydroxy-5,9,12,12-tetramethyl-8-oxo-2-tetracyclo[8.5.0.03,7.011,13]pentadecanyl] benzoate
CID 134731880
[3,4,7,12-tetraacetyloxy-6-(acetyloxymethyl)-2,10,10-trimethyl-8-oxo-11-oxatricyclo[7.2.1.01,6]dodecan-5-yl] benzoate
CID 102469334
[1,3a,9-triacetyloxy-9a-(acetyloxymethyl)-5-hydroxy-2,5-dimethyl-4-oxo-6-prop-1-en-2-yl-1,2,3,5a,6,9,10,10a-octahydrobenzo[f]azulen-10-yl] butanoate
CID 85372637
[5,8,12-triacetyloxy-6-(acetyloxymethyl)-2,10,10-trimethyl-11-oxatricyclo[7.2.1.01,6]dodecan-7-yl] benzoate
CID 14431360
[(1R,2S,4R,5R,6R,7S,8S,9S)-4,7,8-triacetyloxy-6-(acetyloxymethyl)-2,10,10-trimethyl-11-oxatricyclo[7.2.1.01,6]dodecan-5-yl] benzoate
CID 163002344
[(1S,2R,6S,9R)-8,12-diacetyloxy-6-(acetyloxymethyl)-7-benzoyloxy-2-hydroxy-2,10,10-trimethyl-11-oxatricyclo[7.2.1.01,6]dodecan-5-yl] benzoate
CID 102401939
[(1S,2S,5S,6S,7S,8R,9R,12R)-5,8,12-triacetyloxy-6-(acetyloxymethyl)-2-hydroxy-2,10,10-trimethyl-11-oxatricyclo[7.2.1.01,6]dodecan-7-yl] benzoate
CID 10483542
[12-acetyloxy-6-(acetyloxymethyl)-5,7,8-tribenzoyloxy-2,10,10-trimethyl-11-oxatricyclo[7.2.1.01,6]dodecan-4-yl] benzoate
CID 75026315
[(1S,2S,3aR,5S,5aR,6S,9R,9aR,10R,10aR)-1,3a,5-triacetyloxy-9-hydroxy-9a-(hydroxymethyl)-2,5-dimethyl-4-oxo-6-prop-1-en-2-yl-1,2,3,5a,6,9,10,10a-octahydrobenzo[f]azulen-10-yl] benzoate
CID 100931028
[(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

Frequently Asked Questions

What is the IUPAC name of [(1S,2S,3S,4R,5R,7S,9R,12R,15S,16S)-4,15-diacetyloxy-1-(acetyloxymethyl)-7-hydroxy-5,9,11,11-tetramethyl-8-oxo-10-oxatetracyclo[7.6.1.03,7.012,16]hexadec-13-en-2-yl] benzoate?
The IUPAC name of [(1S,2S,3S,4R,5R,7S,9R,12R,15S,16S)-4,15-diacetyloxy-1-(acetyloxymethyl)-7-hydroxy-5,9,11,11-tetramethyl-8-oxo-10-oxatetracyclo[7.6.1.03,7.012,16]hexadec-13-en-2-yl] benzoate (CID 102237976) is [(1S,2S,3S,4R,5R,7S,9R,12R,15S,16S)-4,15-diacetyloxy-1-(acetyloxymethyl)-7-hydroxy-5,9,11,11-tetramethyl-8-oxo-10-oxatetracyclo[7.6.1.03,7.012,16]hexadec-13-en-2-yl] benzoate.
What is the SMILES notation for [(1S,2S,3S,4R,5R,7S,9R,12R,15S,16S)-4,15-diacetyloxy-1-(acetyloxymethyl)-7-hydroxy-5,9,11,11-tetramethyl-8-oxo-10-oxatetracyclo[7.6.1.03,7.012,16]hexadec-13-en-2-yl] benzoate?
The canonical SMILES for [(1S,2S,3S,4R,5R,7S,9R,12R,15S,16S)-4,15-diacetyloxy-1-(acetyloxymethyl)-7-hydroxy-5,9,11,11-tetramethyl-8-oxo-10-oxatetracyclo[7.6.1.03,7.012,16]hexadec-13-en-2-yl] benzoate is CC(=O)OC[C@]12[C@@H](OC(C)=O)C=C[C@@H]3[C@@H]1[C@@](C)(OC3(C)C)C(=O)[C@]1(O)C[C@@H](C)[C@@H](OC(C)=O)[C@H]1[C@@H]2OC(=O)c1ccccc1.
What is the InChIKey of [(1S,2S,3S,4R,5R,7S,9R,12R,15S,16S)-4,15-diacetyloxy-1-(acetyloxymethyl)-7-hydroxy-5,9,11,11-tetramethyl-8-oxo-10-oxatetracyclo[7.6.1.03,7.012,16]hexadec-13-en-2-yl] benzoate?
The InChIKey is PGEIXGCPAXFUOK-ITIDTGRDSA-N. The full InChI is InChI=1S/C33H40O11/c1-17-15-33(39)24(25(17)42-20(4)36)27(43-28(37)21-11-9-8-10-12-21)32(16-40-18(2)34)23(41-19(3)35)14-13-22-26(32)31(7,29(33)38)44-30(22,5)6/h8-14,17,22-27,39H,15-16H2,1-7H3/t17-,22-,23+,24+,25-,26-,27+,31-,32+,33+/m1/s1.
What are the key properties of [(1S,2S,3S,4R,5R,7S,9R,12R,15S,16S)-4,15-diacetyloxy-1-(acetyloxymethyl)-7-hydroxy-5,9,11,11-tetramethyl-8-oxo-10-oxatetracyclo[7.6.1.03,7.012,16]hexadec-13-en-2-yl] benzoate?
[(1S,2S,3S,4R,5R,7S,9R,12R,15S,16S)-4,15-diacetyloxy-1-(acetyloxymethyl)-7-hydroxy-5,9,11,11-tetramethyl-8-oxo-10-oxatetracyclo[7.6.1.03,7.012,16]hexadec-13-en-2-yl] benzoate has a molecular weight of 612.67 g/mol, XLogP of 2.96, 6 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2S,3S,4R,5R,7S,9R,12R,15S,16S)-4,15-diacetyloxy-1-(acetyloxymethyl)-7-hydroxy-5,9,11,11-tetramethyl-8-oxo-10-oxatetracyclo[7.6.1.03,7.012,16]hexadec-13-en-2-yl] benzoate is sourced from PubChem (CID 102237976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).