[(1R,2R,3S,4S,7R,9R,10S,11S,12R,15R)-2,4,9,15-tetraacetyloxy-11-hydroxy-10,14,17,17-tetramethyl-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-12-yl] benzoate

C35H44O12 — CID 163106200

IUPAC[(1R,2R,3S,4S,7R,9R,10S,11S,12R,15R)-2,4,9,15-tetraacetyloxy-11-hydroxy-10,14,17,17-tetramethyl-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-12-yl] benzoate
SMILESCC(=O)O[C@@H]1[C@@H]2C[C@@H](OC(C)=O)C(C)=C([C@@H](OC(=O)c3ccccc3)[C@@H](O)[C@@]3(C)[C@H](OC(C)=O)C[C@H]4OC[C@@]4(OC(C)=O)[C@H]13)C2(C)C
InChIInChI=1S/C35H44O12/c1-17-24(43-18(2)36)14-23-28(45-20(4)38)30-34(8,25(44-19(3)37)15-26-35(30,16-42-26)47-21(5)39)31(40)29(27(17)33(23,6)7)46-32(41)22-12-10-9-11-13-22/h9-13,23-26,28-31,40H,14-16H2,1-8H3/t23-,24+,25+,26+,28+,29+,30+,31+,34-,35-/m0/s1
InChIKeyUPZKVALKWPVPCH-AQWXCLMJSA-N
MW656.73 g/mol
LogP3.47
Rot. Bonds6

About [(1R,2R,3S,4S,7R,9R,10S,11S,12R,15R)-2,4,9,15-tetraacetyloxy-11-hydroxy-10,14,17,17-tetramethyl-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-12-yl] benzoate

[(1R,2R,3S,4S,7R,9R,10S,11S,12R,15R)-2,4,9,15-tetraacetyloxy-11-hydroxy-10,14,17,17-tetramethyl-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-12-yl] benzoate (PubChem CID 163106200) has the molecular formula C35H44O12 and a molecular weight of 656.73 g/mol. Its IUPAC name is [(1R,2R,3S,4S,7R,9R,10S,11S,12R,15R)-2,4,9,15-tetraacetyloxy-11-hydroxy-10,14,17,17-tetramethyl-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-12-yl] benzoate.

Molecular Properties

Compound Name[(1R,2R,3S,4S,7R,9R,10S,11S,12R,15R)-2,4,9,15-tetraacetyloxy-11-hydroxy-10,14,17,17-tetramethyl-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-12-yl] benzoate
PubChem CID163106200
Molecular FormulaC35H44O12
Molecular Weight656.73 g/mol
Exact Mass656.28
IUPAC Name[(1R,2R,3S,4S,7R,9R,10S,11S,12R,15R)-2,4,9,15-tetraacetyloxy-11-hydroxy-10,14,17,17-tetramethyl-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-12-yl] benzoate
SMILESCC(=O)O[C@@H]1[C@@H]2C[C@@H](OC(C)=O)C(C)=C([C@@H](OC(=O)c3ccccc3)[C@@H](O)[C@@]3(C)[C@H](OC(C)=O)C[C@H]4OC[C@@]4(OC(C)=O)[C@H]13)C2(C)C
InChIInChI=1S/C35H44O12/c1-17-24(43-18(2)36)14-23-28(45-20(4)38)30-34(8,25(44-19(3)37)15-26-35(30,16-42-26)47-21(5)39)31(40)29(27(17)33(23,6)7)46-32(41)22-12-10-9-11-13-22/h9-13,23-26,28-31,40H,14-16H2,1-8H3/t23-,24+,25+,26+,28+,29+,30+,31+,34-,35-/m0/s1
InChIKeyUPZKVALKWPVPCH-AQWXCLMJSA-N
XLogP3.47
TPSA160.96 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds6
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500656.73
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze [(1R,2R,3S,4S,7R,9R,10S,11S,12R,15R)-2,4,9,15-tetraacetyloxy-11-hydroxy-10,14,17,17-tetramethyl-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-12-yl] benzoate with MolForge

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Related Compounds

[(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,10R,11R,12R,15S)-4,12,15-triacetyloxy-1,11-dihydroxy-10,14,17,17-tetramethyl-9-phosphanyloxy-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate
CID 59070583
[(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
[(1S,2S,3R,4S,7R,9S,10R,11R,12R,15S)-4,9,12,15-tetraacetyloxy-1,11-dihydroxy-10,14,17,17-tetramethyl-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate;[(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4,9,12,15-tetraacetyloxy-1-hydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate;hydrate
CID 159904876
[(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
[(10S)-4,12,15-triacetyloxy-1,9,11-trihydroxy-10,14,17,17-tetramethyl-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate
CID 59953792
[(1S,3S,4S,7S,9S,10R,11R,12R,15S)-4,12,15-triacetyloxy-1,9,11-trihydroxy-10,14,17,17-tetramethyl-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate
CID 163085700
[(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
[(2R,4S,7R,9S,10R,11R,12R,15S)-12-acetyl-4-acetyloxy-9-bis[bis(phosphanyl)phosphanyl]phosphanyloxy-11,15-dihydroxy-10,14,17,17-tetramethyl-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate
CID 59050667
[(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
[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

Frequently Asked Questions

What is the IUPAC name of [(1R,2R,3S,4S,7R,9R,10S,11S,12R,15R)-2,4,9,15-tetraacetyloxy-11-hydroxy-10,14,17,17-tetramethyl-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-12-yl] benzoate?
The IUPAC name of [(1R,2R,3S,4S,7R,9R,10S,11S,12R,15R)-2,4,9,15-tetraacetyloxy-11-hydroxy-10,14,17,17-tetramethyl-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-12-yl] benzoate (CID 163106200) is [(1R,2R,3S,4S,7R,9R,10S,11S,12R,15R)-2,4,9,15-tetraacetyloxy-11-hydroxy-10,14,17,17-tetramethyl-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-12-yl] benzoate.
What is the SMILES notation for [(1R,2R,3S,4S,7R,9R,10S,11S,12R,15R)-2,4,9,15-tetraacetyloxy-11-hydroxy-10,14,17,17-tetramethyl-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-12-yl] benzoate?
The canonical SMILES for [(1R,2R,3S,4S,7R,9R,10S,11S,12R,15R)-2,4,9,15-tetraacetyloxy-11-hydroxy-10,14,17,17-tetramethyl-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-12-yl] benzoate is CC(=O)O[C@@H]1[C@@H]2C[C@@H](OC(C)=O)C(C)=C([C@@H](OC(=O)c3ccccc3)[C@@H](O)[C@@]3(C)[C@H](OC(C)=O)C[C@H]4OC[C@@]4(OC(C)=O)[C@H]13)C2(C)C.
What is the InChIKey of [(1R,2R,3S,4S,7R,9R,10S,11S,12R,15R)-2,4,9,15-tetraacetyloxy-11-hydroxy-10,14,17,17-tetramethyl-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-12-yl] benzoate?
The InChIKey is UPZKVALKWPVPCH-AQWXCLMJSA-N. The full InChI is InChI=1S/C35H44O12/c1-17-24(43-18(2)36)14-23-28(45-20(4)38)30-34(8,25(44-19(3)37)15-26-35(30,16-42-26)47-21(5)39)31(40)29(27(17)33(23,6)7)46-32(41)22-12-10-9-11-13-22/h9-13,23-26,28-31,40H,14-16H2,1-8H3/t23-,24+,25+,26+,28+,29+,30+,31+,34-,35-/m0/s1.
What are the key properties of [(1R,2R,3S,4S,7R,9R,10S,11S,12R,15R)-2,4,9,15-tetraacetyloxy-11-hydroxy-10,14,17,17-tetramethyl-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-12-yl] benzoate?
[(1R,2R,3S,4S,7R,9R,10S,11S,12R,15R)-2,4,9,15-tetraacetyloxy-11-hydroxy-10,14,17,17-tetramethyl-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-12-yl] benzoate has a molecular weight of 656.73 g/mol, XLogP of 3.47, 6 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2R,3S,4S,7R,9R,10S,11S,12R,15R)-2,4,9,15-tetraacetyloxy-11-hydroxy-10,14,17,17-tetramethyl-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-12-yl] benzoate is sourced from PubChem (CID 163106200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).