[(1R,2R,3S,4R,5R,6S,8S,10R,11R,12R,15S)-3,4,6,8,11,14-hexaacetyloxy-2-hydroxy-1,15-dimethyl-9-methylidene-16-oxatetracyclo[10.5.0.02,15.05,10]heptadec-13-en-5-yl]methyl benzoate

C39H46O16 — CID 46872473

IUPAC[(1R,2R,3S,4R,5R,6S,8S,10R,11R,12R,15S)-3,4,6,8,11,14-hexaacetyloxy-2-hydroxy-1,15-dimethyl-9-methylidene-16-oxatetracyclo[10.5.0.02,15.05,10]heptadec-13-en-5-yl]methyl benzoate
SMILESC=C1[C@@H](OC(C)=O)C[C@H](OC(C)=O)[C@@]2(COC(=O)c3ccccc3)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@]3(O)[C@@]4(C)CO[C@]3(C)C(OC(C)=O)=C[C@H]4[C@@H](OC(C)=O)[C@H]12
InChIInChI=1S/C39H46O16/c1-19-28(50-20(2)40)16-30(52-22(4)42)38(18-48-35(46)26-13-11-10-12-14-26)31(19)32(53-23(5)43)27-15-29(51-21(3)41)37(9)39(47,36(27,8)17-49-37)34(55-25(7)45)33(38)54-24(6)44/h10-15,27-28,30-34,47H,1,16-18H2,2-9H3/t27-,28-,30-,31-,32+,33-,34-,36-,37+,38+,39-/m0/s1
InChIKeyKXMGWGMCUVDXHR-JZICJQPWSA-N
MW770.78 g/mol
LogP2.68
Rot. Bonds9

About [(1R,2R,3S,4R,5R,6S,8S,10R,11R,12R,15S)-3,4,6,8,11,14-hexaacetyloxy-2-hydroxy-1,15-dimethyl-9-methylidene-16-oxatetracyclo[10.5.0.02,15.05,10]heptadec-13-en-5-yl]methyl benzoate

[(1R,2R,3S,4R,5R,6S,8S,10R,11R,12R,15S)-3,4,6,8,11,14-hexaacetyloxy-2-hydroxy-1,15-dimethyl-9-methylidene-16-oxatetracyclo[10.5.0.02,15.05,10]heptadec-13-en-5-yl]methyl benzoate (PubChem CID 46872473) has the molecular formula C39H46O16 and a molecular weight of 770.78 g/mol. Its IUPAC name is [(1R,2R,3S,4R,5R,6S,8S,10R,11R,12R,15S)-3,4,6,8,11,14-hexaacetyloxy-2-hydroxy-1,15-dimethyl-9-methylidene-16-oxatetracyclo[10.5.0.02,15.05,10]heptadec-13-en-5-yl]methyl benzoate.

Molecular Properties

Compound Name[(1R,2R,3S,4R,5R,6S,8S,10R,11R,12R,15S)-3,4,6,8,11,14-hexaacetyloxy-2-hydroxy-1,15-dimethyl-9-methylidene-16-oxatetracyclo[10.5.0.02,15.05,10]heptadec-13-en-5-yl]methyl benzoate
PubChem CID46872473
Molecular FormulaC39H46O16
Molecular Weight770.78 g/mol
Exact Mass770.28
IUPAC Name[(1R,2R,3S,4R,5R,6S,8S,10R,11R,12R,15S)-3,4,6,8,11,14-hexaacetyloxy-2-hydroxy-1,15-dimethyl-9-methylidene-16-oxatetracyclo[10.5.0.02,15.05,10]heptadec-13-en-5-yl]methyl benzoate
SMILESC=C1[C@@H](OC(C)=O)C[C@H](OC(C)=O)[C@@]2(COC(=O)c3ccccc3)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@]3(O)[C@@]4(C)CO[C@]3(C)C(OC(C)=O)=C[C@H]4[C@@H](OC(C)=O)[C@H]12
InChIInChI=1S/C39H46O16/c1-19-28(50-20(2)40)16-30(52-22(4)42)38(18-48-35(46)26-13-11-10-12-14-26)31(19)32(53-23(5)43)27-15-29(51-21(3)41)37(9)39(47,36(27,8)17-49-37)34(55-25(7)45)33(38)54-24(6)44/h10-15,27-28,30-34,47H,1,16-18H2,2-9H3/t27-,28-,30-,31-,32+,33-,34-,36-,37+,38+,39-/m0/s1
InChIKeyKXMGWGMCUVDXHR-JZICJQPWSA-N
XLogP2.68
TPSA213.56 Ų
H-Bond Donors1
H-Bond Acceptors16
Rotatable Bonds9
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500770.78
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

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

Analyze [(1R,2R,3S,4R,5R,6S,8S,10R,11R,12R,15S)-3,4,6,8,11,14-hexaacetyloxy-2-hydroxy-1,15-dimethyl-9-methylidene-16-oxatetracyclo[10.5.0.02,15.05,10]heptadec-13-en-5-yl]methyl benzoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1R,2R,3S,4R,5R,6S,8S,10R,11R,12R,15S)-3,4,6,8,11,14-hexaacetyloxy-2-hydroxy-1,15-dimethyl-9-methylidene-16-oxatetracyclo[10.5.0.02,15.05,10]heptadec-13-en-5-yl]methyl benzoate?
The IUPAC name of [(1R,2R,3S,4R,5R,6S,8S,10R,11R,12R,15S)-3,4,6,8,11,14-hexaacetyloxy-2-hydroxy-1,15-dimethyl-9-methylidene-16-oxatetracyclo[10.5.0.02,15.05,10]heptadec-13-en-5-yl]methyl benzoate (CID 46872473) is [(1R,2R,3S,4R,5R,6S,8S,10R,11R,12R,15S)-3,4,6,8,11,14-hexaacetyloxy-2-hydroxy-1,15-dimethyl-9-methylidene-16-oxatetracyclo[10.5.0.02,15.05,10]heptadec-13-en-5-yl]methyl benzoate.
What is the SMILES notation for [(1R,2R,3S,4R,5R,6S,8S,10R,11R,12R,15S)-3,4,6,8,11,14-hexaacetyloxy-2-hydroxy-1,15-dimethyl-9-methylidene-16-oxatetracyclo[10.5.0.02,15.05,10]heptadec-13-en-5-yl]methyl benzoate?
The canonical SMILES for [(1R,2R,3S,4R,5R,6S,8S,10R,11R,12R,15S)-3,4,6,8,11,14-hexaacetyloxy-2-hydroxy-1,15-dimethyl-9-methylidene-16-oxatetracyclo[10.5.0.02,15.05,10]heptadec-13-en-5-yl]methyl benzoate is C=C1[C@@H](OC(C)=O)C[C@H](OC(C)=O)[C@@]2(COC(=O)c3ccccc3)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@]3(O)[C@@]4(C)CO[C@]3(C)C(OC(C)=O)=C[C@H]4[C@@H](OC(C)=O)[C@H]12.
What is the InChIKey of [(1R,2R,3S,4R,5R,6S,8S,10R,11R,12R,15S)-3,4,6,8,11,14-hexaacetyloxy-2-hydroxy-1,15-dimethyl-9-methylidene-16-oxatetracyclo[10.5.0.02,15.05,10]heptadec-13-en-5-yl]methyl benzoate?
The InChIKey is KXMGWGMCUVDXHR-JZICJQPWSA-N. The full InChI is InChI=1S/C39H46O16/c1-19-28(50-20(2)40)16-30(52-22(4)42)38(18-48-35(46)26-13-11-10-12-14-26)31(19)32(53-23(5)43)27-15-29(51-21(3)41)37(9)39(47,36(27,8)17-49-37)34(55-25(7)45)33(38)54-24(6)44/h10-15,27-28,30-34,47H,1,16-18H2,2-9H3/t27-,28-,30-,31-,32+,33-,34-,36-,37+,38+,39-/m0/s1.
What are the key properties of [(1R,2R,3S,4R,5R,6S,8S,10R,11R,12R,15S)-3,4,6,8,11,14-hexaacetyloxy-2-hydroxy-1,15-dimethyl-9-methylidene-16-oxatetracyclo[10.5.0.02,15.05,10]heptadec-13-en-5-yl]methyl benzoate?
[(1R,2R,3S,4R,5R,6S,8S,10R,11R,12R,15S)-3,4,6,8,11,14-hexaacetyloxy-2-hydroxy-1,15-dimethyl-9-methylidene-16-oxatetracyclo[10.5.0.02,15.05,10]heptadec-13-en-5-yl]methyl benzoate has a molecular weight of 770.78 g/mol, XLogP of 2.68, 9 rotatable bonds, 1 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2R,3S,4R,5R,6S,8S,10R,11R,12R,15S)-3,4,6,8,11,14-hexaacetyloxy-2-hydroxy-1,15-dimethyl-9-methylidene-16-oxatetracyclo[10.5.0.02,15.05,10]heptadec-13-en-5-yl]methyl benzoate is sourced from PubChem (CID 46872473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).