[(1S,2S,4S,7R,8R,9S,10S,12S,13S,16R)-4,7,8,10,12-pentaacetyloxy-2-(2-hydroxypropan-2-yl)-5,9-dimethyl-15-oxatetracyclo[7.6.1.02,6.013,16]hexadec-5-en-13-yl] benzoate

C37H46O14 — CID 23250011

IUPAC[(1S,2S,4S,7R,8R,9S,10S,12S,13S,16R)-4,7,8,10,12-pentaacetyloxy-2-(2-hydroxypropan-2-yl)-5,9-dimethyl-15-oxatetracyclo[7.6.1.02,6.013,16]hexadec-5-en-13-yl] benzoate
SMILESCC(=O)O[C@H]1C[C@]2(C(C)(C)O)C(=C1C)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@]1(C)[C@@H](OC(C)=O)C[C@H](OC(C)=O)[C@@]3(OC(=O)c4ccccc4)CO[C@H]2[C@H]31
InChIInChI=1S/C37H46O14/c1-18-25(46-19(2)38)16-36(34(7,8)44)28(18)29(49-22(5)41)31(50-23(6)42)35(9)26(47-20(3)39)15-27(48-21(4)40)37(17-45-32(36)30(35)37)51-33(43)24-13-11-10-12-14-24/h10-14,25-27,29-32,44H,15-17H2,1-9H3/t25-,26-,27-,29+,30-,31-,32-,35+,36-,37-/m0/s1
InChIKeyYWORNRDSVJJTHY-KBSYMDHASA-N
MW714.76 g/mol
LogP3.16
Rot. Bonds8

About [(1S,2S,4S,7R,8R,9S,10S,12S,13S,16R)-4,7,8,10,12-pentaacetyloxy-2-(2-hydroxypropan-2-yl)-5,9-dimethyl-15-oxatetracyclo[7.6.1.02,6.013,16]hexadec-5-en-13-yl] benzoate

[(1S,2S,4S,7R,8R,9S,10S,12S,13S,16R)-4,7,8,10,12-pentaacetyloxy-2-(2-hydroxypropan-2-yl)-5,9-dimethyl-15-oxatetracyclo[7.6.1.02,6.013,16]hexadec-5-en-13-yl] benzoate (PubChem CID 23250011) has the molecular formula C37H46O14 and a molecular weight of 714.76 g/mol. Its IUPAC name is [(1S,2S,4S,7R,8R,9S,10S,12S,13S,16R)-4,7,8,10,12-pentaacetyloxy-2-(2-hydroxypropan-2-yl)-5,9-dimethyl-15-oxatetracyclo[7.6.1.02,6.013,16]hexadec-5-en-13-yl] benzoate.

Molecular Properties

Compound Name[(1S,2S,4S,7R,8R,9S,10S,12S,13S,16R)-4,7,8,10,12-pentaacetyloxy-2-(2-hydroxypropan-2-yl)-5,9-dimethyl-15-oxatetracyclo[7.6.1.02,6.013,16]hexadec-5-en-13-yl] benzoate
PubChem CID23250011
Molecular FormulaC37H46O14
Molecular Weight714.76 g/mol
Exact Mass714.29
IUPAC Name[(1S,2S,4S,7R,8R,9S,10S,12S,13S,16R)-4,7,8,10,12-pentaacetyloxy-2-(2-hydroxypropan-2-yl)-5,9-dimethyl-15-oxatetracyclo[7.6.1.02,6.013,16]hexadec-5-en-13-yl] benzoate
SMILESCC(=O)O[C@H]1C[C@]2(C(C)(C)O)C(=C1C)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@]1(C)[C@@H](OC(C)=O)C[C@H](OC(C)=O)[C@@]3(OC(=O)c4ccccc4)CO[C@H]2[C@H]31
InChIInChI=1S/C37H46O14/c1-18-25(46-19(2)38)16-36(34(7,8)44)28(18)29(49-22(5)41)31(50-23(6)42)35(9)26(47-20(3)39)15-27(48-21(4)40)37(17-45-32(36)30(35)37)51-33(43)24-13-11-10-12-14-24/h10-14,25-27,29-32,44H,15-17H2,1-9H3/t25-,26-,27-,29+,30-,31-,32-,35+,36-,37-/m0/s1
InChIKeyYWORNRDSVJJTHY-KBSYMDHASA-N
XLogP3.16
TPSA187.26 Ų
H-Bond Donors1
H-Bond Acceptors14
Rotatable Bonds8
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500714.76
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1014

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,8R,9S,10S,12S,13S,16R)-4,7,8,10,12-pentaacetyloxy-2-(2-hydroxypropan-2-yl)-5,9-dimethyl-15-oxatetracyclo[7.6.1.02,6.013,16]hexadec-5-en-13-yl] benzoate with MolForge

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Related Compounds

[(1S,2R,3S,5S,8R,9R,10S,11R,13R,16S)-5,8,11,16-tetraacetyloxy-2-benzoyloxy-3-(2-hydroxypropan-2-yl)-6,10-dimethyl-14-oxatetracyclo[8.6.0.03,7.013,16]hexadec-6-en-9-yl] benzoate
CID 162881727
[(1R,2S,3S,5S,8R,9R,10S,11S,13R,16S)-2,5,11,16-tetraacetyloxy-9-benzoyloxy-3-(2-hydroxypropan-2-yl)-6,10-dimethyl-14-oxatetracyclo[8.6.0.03,7.013,16]hexadec-6-en-8-yl] benzoate
CID 10101751
[(1S,2R,3S,5S,8R,9R,10R,11R,13S,16S)-5,9,11,16-tetraacetyloxy-2-benzoyloxy-3-(2-hydroxypropan-2-yl)-6,10-dimethyl-14-oxatetracyclo[8.6.0.03,7.013,16]hexadec-6-en-8-yl] benzoate
CID 162912170
[(1R,2S,3S,5S,8R,9R,10S,11S,13R,16S)-8,11,16-triacetyloxy-9-benzoyloxy-2-hydroxy-3-(2-hydroxypropan-2-yl)-6,10-dimethyl-14-oxatetracyclo[8.6.0.03,7.013,16]hexadec-6-en-5-yl] benzoate
CID 10963682
[(1S,2R,3S,5S,8R,9R,10R,11R,13S,16S)-2,9,11,16-tetraacetyloxy-5-hydroxy-3-(2-hydroxypropan-2-yl)-6,10-dimethyl-14-oxatetracyclo[8.6.0.03,7.013,16]hexadec-6-en-8-yl] benzoate
CID 162984562
[5,9,16-triacetyloxy-2-benzoyloxy-8-hydroxy-3-(2-hydroxypropan-2-yl)-6,10-dimethyl-14-oxatetracyclo[8.6.0.03,7.013,16]hexadec-6-en-11-yl] benzoate
CID 162992072
[(2S,4R,5R,5aS,6S,8S,9aS,10S,10aS)-2,5,6,8-tetraacetyloxy-10-benzoyloxy-10a-(2-hydroxypropan-2-yl)-3,5a-dimethyl-9-oxo-2,4,5,6,7,8,9a,10-octahydro-1H-benzo[g]azulen-4-yl] benzoate
CID 163028586
[(2S,3S,5S,8R,9R,10S,13R,16S)-9,11,16-triacetyloxy-5,8-dihydroxy-3-(2-hydroxypropan-2-yl)-6,10-dimethyl-14-oxatetracyclo[8.6.0.03,7.013,16]hexadec-6-en-2-yl] benzoate
CID 165362361
[(1R,2S,3S,5S,8R,9R,10S,11S,13R,16S)-9,11,16-triacetyloxy-5,8-dihydroxy-3-(2-hydroxypropan-2-yl)-6,10-dimethyl-14-oxatetracyclo[8.6.0.03,7.013,16]hexadec-6-en-2-yl] benzoate
CID 44575403
[(1R,2S,3S,5S,8R,9S,10S,11S,13R,16S)-2,8,9,16-tetraacetyloxy-5-hydroxy-3-(2-hydroxypropan-2-yl)-6,10-dimethyl-14-oxatetracyclo[8.6.0.03,7.013,16]hexadec-6-en-11-yl] acetate
CID 162865456
[(1R,2R,3R,4S,7R,9S,10S,11R,12R,15S)-4,9,11,12-tetraacetyloxy-15-hydroxy-10,14,17,17-tetramethyl-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate
CID 10794393
[(1S,2S,3R,4S,7R,9S,10S,12R,15R)-4,9,11,12-tetraacetyloxy-10,14,17,17-tetramethyl-6,16-dioxapentacyclo[13.2.1.01,13.03,10.04,7]octadec-13-en-2-yl] benzoate
CID 5316329

Frequently Asked Questions

What is the IUPAC name of [(1S,2S,4S,7R,8R,9S,10S,12S,13S,16R)-4,7,8,10,12-pentaacetyloxy-2-(2-hydroxypropan-2-yl)-5,9-dimethyl-15-oxatetracyclo[7.6.1.02,6.013,16]hexadec-5-en-13-yl] benzoate?
The IUPAC name of [(1S,2S,4S,7R,8R,9S,10S,12S,13S,16R)-4,7,8,10,12-pentaacetyloxy-2-(2-hydroxypropan-2-yl)-5,9-dimethyl-15-oxatetracyclo[7.6.1.02,6.013,16]hexadec-5-en-13-yl] benzoate (CID 23250011) is [(1S,2S,4S,7R,8R,9S,10S,12S,13S,16R)-4,7,8,10,12-pentaacetyloxy-2-(2-hydroxypropan-2-yl)-5,9-dimethyl-15-oxatetracyclo[7.6.1.02,6.013,16]hexadec-5-en-13-yl] benzoate.
What is the SMILES notation for [(1S,2S,4S,7R,8R,9S,10S,12S,13S,16R)-4,7,8,10,12-pentaacetyloxy-2-(2-hydroxypropan-2-yl)-5,9-dimethyl-15-oxatetracyclo[7.6.1.02,6.013,16]hexadec-5-en-13-yl] benzoate?
The canonical SMILES for [(1S,2S,4S,7R,8R,9S,10S,12S,13S,16R)-4,7,8,10,12-pentaacetyloxy-2-(2-hydroxypropan-2-yl)-5,9-dimethyl-15-oxatetracyclo[7.6.1.02,6.013,16]hexadec-5-en-13-yl] benzoate is CC(=O)O[C@H]1C[C@]2(C(C)(C)O)C(=C1C)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@]1(C)[C@@H](OC(C)=O)C[C@H](OC(C)=O)[C@@]3(OC(=O)c4ccccc4)CO[C@H]2[C@H]31.
What is the InChIKey of [(1S,2S,4S,7R,8R,9S,10S,12S,13S,16R)-4,7,8,10,12-pentaacetyloxy-2-(2-hydroxypropan-2-yl)-5,9-dimethyl-15-oxatetracyclo[7.6.1.02,6.013,16]hexadec-5-en-13-yl] benzoate?
The InChIKey is YWORNRDSVJJTHY-KBSYMDHASA-N. The full InChI is InChI=1S/C37H46O14/c1-18-25(46-19(2)38)16-36(34(7,8)44)28(18)29(49-22(5)41)31(50-23(6)42)35(9)26(47-20(3)39)15-27(48-21(4)40)37(17-45-32(36)30(35)37)51-33(43)24-13-11-10-12-14-24/h10-14,25-27,29-32,44H,15-17H2,1-9H3/t25-,26-,27-,29+,30-,31-,32-,35+,36-,37-/m0/s1.
What are the key properties of [(1S,2S,4S,7R,8R,9S,10S,12S,13S,16R)-4,7,8,10,12-pentaacetyloxy-2-(2-hydroxypropan-2-yl)-5,9-dimethyl-15-oxatetracyclo[7.6.1.02,6.013,16]hexadec-5-en-13-yl] benzoate?
[(1S,2S,4S,7R,8R,9S,10S,12S,13S,16R)-4,7,8,10,12-pentaacetyloxy-2-(2-hydroxypropan-2-yl)-5,9-dimethyl-15-oxatetracyclo[7.6.1.02,6.013,16]hexadec-5-en-13-yl] benzoate has a molecular weight of 714.76 g/mol, XLogP of 3.16, 8 rotatable bonds, 1 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2S,4S,7R,8R,9S,10S,12S,13S,16R)-4,7,8,10,12-pentaacetyloxy-2-(2-hydroxypropan-2-yl)-5,9-dimethyl-15-oxatetracyclo[7.6.1.02,6.013,16]hexadec-5-en-13-yl] benzoate is sourced from PubChem (CID 23250011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).