[(1S,2R,3R,4S,5R,6R,8S,10R,11S,12S,15S)-4,6,11-triacetyloxy-5-(acetyloxymethyl)-2,3,12-trihydroxy-1,15-dimethyl-9-methylidene-14-oxo-16-oxatetracyclo[10.5.0.02,15.05,10]heptadecan-8-yl] (Z)-3-phenylprop-2-enoate

C37H44O15 — CID 163102999

IUPAC[(1S,2R,3R,4S,5R,6R,8S,10R,11S,12S,15S)-4,6,11-triacetyloxy-5-(acetyloxymethyl)-2,3,12-trihydroxy-1,15-dimethyl-9-methylidene-14-oxo-16-oxatetracyclo[10.5.0.02,15.05,10]heptadecan-8-yl] (Z)-3-phenylprop-2-enoate
SMILESC=C1[C@@H](OC(=O)/C=C\c2ccccc2)C[C@@H](OC(C)=O)[C@@]2(COC(C)=O)[C@H](OC(C)=O)[C@@H](O)[C@]3(O)[C@@]4(C)CO[C@]3(C)C(=O)C[C@@]4(O)[C@@H](OC(C)=O)[C@H]12
InChIInChI=1S/C37H44O15/c1-19-25(52-28(43)14-13-24-11-9-8-10-12-24)15-27(49-21(3)39)35(18-47-20(2)38)29(19)31(50-22(4)40)36(45)16-26(42)34(7)37(46,33(36,6)17-48-34)30(44)32(35)51-23(5)41/h8-14,25,27,29-32,44-46H,1,15-18H2,2-7H3/b14-13-/t25-,27+,29-,30+,31-,32+,33-,34+,35+,36+,37-/m0/s1
InChIKeyYPQDRWWEHRAPAZ-CWMJKPNKSA-N
MW728.74 g/mol
LogP1.14
Rot. Bonds8

About [(1S,2R,3R,4S,5R,6R,8S,10R,11S,12S,15S)-4,6,11-triacetyloxy-5-(acetyloxymethyl)-2,3,12-trihydroxy-1,15-dimethyl-9-methylidene-14-oxo-16-oxatetracyclo[10.5.0.02,15.05,10]heptadecan-8-yl] (Z)-3-phenylprop-2-enoate

[(1S,2R,3R,4S,5R,6R,8S,10R,11S,12S,15S)-4,6,11-triacetyloxy-5-(acetyloxymethyl)-2,3,12-trihydroxy-1,15-dimethyl-9-methylidene-14-oxo-16-oxatetracyclo[10.5.0.02,15.05,10]heptadecan-8-yl] (Z)-3-phenylprop-2-enoate (PubChem CID 163102999) has the molecular formula C37H44O15 and a molecular weight of 728.74 g/mol. Its IUPAC name is [(1S,2R,3R,4S,5R,6R,8S,10R,11S,12S,15S)-4,6,11-triacetyloxy-5-(acetyloxymethyl)-2,3,12-trihydroxy-1,15-dimethyl-9-methylidene-14-oxo-16-oxatetracyclo[10.5.0.02,15.05,10]heptadecan-8-yl] (Z)-3-phenylprop-2-enoate.

Molecular Properties

Compound Name[(1S,2R,3R,4S,5R,6R,8S,10R,11S,12S,15S)-4,6,11-triacetyloxy-5-(acetyloxymethyl)-2,3,12-trihydroxy-1,15-dimethyl-9-methylidene-14-oxo-16-oxatetracyclo[10.5.0.02,15.05,10]heptadecan-8-yl] (Z)-3-phenylprop-2-enoate
PubChem CID163102999
Molecular FormulaC37H44O15
Molecular Weight728.74 g/mol
Exact Mass728.27
IUPAC Name[(1S,2R,3R,4S,5R,6R,8S,10R,11S,12S,15S)-4,6,11-triacetyloxy-5-(acetyloxymethyl)-2,3,12-trihydroxy-1,15-dimethyl-9-methylidene-14-oxo-16-oxatetracyclo[10.5.0.02,15.05,10]heptadecan-8-yl] (Z)-3-phenylprop-2-enoate
SMILESC=C1[C@@H](OC(=O)/C=C\c2ccccc2)C[C@@H](OC(C)=O)[C@@]2(COC(C)=O)[C@H](OC(C)=O)[C@@H](O)[C@]3(O)[C@@]4(C)CO[C@]3(C)C(=O)C[C@@]4(O)[C@@H](OC(C)=O)[C@H]12
InChIInChI=1S/C37H44O15/c1-19-25(52-28(43)14-13-24-11-9-8-10-12-24)15-27(49-21(3)39)35(18-47-20(2)38)29(19)31(50-22(4)40)36(45)16-26(42)34(7)37(46,33(36,6)17-48-34)30(44)32(35)51-23(5)41/h8-14,25,27,29-32,44-46H,1,15-18H2,2-7H3/b14-13-/t25-,27+,29-,30+,31-,32+,33-,34+,35+,36+,37-/m0/s1
InChIKeyYPQDRWWEHRAPAZ-CWMJKPNKSA-N
XLogP1.14
TPSA218.49 Ų
H-Bond Donors3
H-Bond Acceptors15
Rotatable Bonds8
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500728.74
LogP ≤ 51.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze [(1S,2R,3R,4S,5R,6R,8S,10R,11S,12S,15S)-4,6,11-triacetyloxy-5-(acetyloxymethyl)-2,3,12-trihydroxy-1,15-dimethyl-9-methylidene-14-oxo-16-oxatetracyclo[10.5.0.02,15.05,10]heptadecan-8-yl] (Z)-3-phenylprop-2-enoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1S,2R,3R,4S,5R,6R,8S,10R,11S,12S,15S)-4,6,11-triacetyloxy-5-(acetyloxymethyl)-2,3,12-trihydroxy-1,15-dimethyl-9-methylidene-14-oxo-16-oxatetracyclo[10.5.0.02,15.05,10]heptadecan-8-yl] (Z)-3-phenylprop-2-enoate?
The IUPAC name of [(1S,2R,3R,4S,5R,6R,8S,10R,11S,12S,15S)-4,6,11-triacetyloxy-5-(acetyloxymethyl)-2,3,12-trihydroxy-1,15-dimethyl-9-methylidene-14-oxo-16-oxatetracyclo[10.5.0.02,15.05,10]heptadecan-8-yl] (Z)-3-phenylprop-2-enoate (CID 163102999) is [(1S,2R,3R,4S,5R,6R,8S,10R,11S,12S,15S)-4,6,11-triacetyloxy-5-(acetyloxymethyl)-2,3,12-trihydroxy-1,15-dimethyl-9-methylidene-14-oxo-16-oxatetracyclo[10.5.0.02,15.05,10]heptadecan-8-yl] (Z)-3-phenylprop-2-enoate.
What is the SMILES notation for [(1S,2R,3R,4S,5R,6R,8S,10R,11S,12S,15S)-4,6,11-triacetyloxy-5-(acetyloxymethyl)-2,3,12-trihydroxy-1,15-dimethyl-9-methylidene-14-oxo-16-oxatetracyclo[10.5.0.02,15.05,10]heptadecan-8-yl] (Z)-3-phenylprop-2-enoate?
The canonical SMILES for [(1S,2R,3R,4S,5R,6R,8S,10R,11S,12S,15S)-4,6,11-triacetyloxy-5-(acetyloxymethyl)-2,3,12-trihydroxy-1,15-dimethyl-9-methylidene-14-oxo-16-oxatetracyclo[10.5.0.02,15.05,10]heptadecan-8-yl] (Z)-3-phenylprop-2-enoate is C=C1[C@@H](OC(=O)/C=C\c2ccccc2)C[C@@H](OC(C)=O)[C@@]2(COC(C)=O)[C@H](OC(C)=O)[C@@H](O)[C@]3(O)[C@@]4(C)CO[C@]3(C)C(=O)C[C@@]4(O)[C@@H](OC(C)=O)[C@H]12.
What is the InChIKey of [(1S,2R,3R,4S,5R,6R,8S,10R,11S,12S,15S)-4,6,11-triacetyloxy-5-(acetyloxymethyl)-2,3,12-trihydroxy-1,15-dimethyl-9-methylidene-14-oxo-16-oxatetracyclo[10.5.0.02,15.05,10]heptadecan-8-yl] (Z)-3-phenylprop-2-enoate?
The InChIKey is YPQDRWWEHRAPAZ-CWMJKPNKSA-N. The full InChI is InChI=1S/C37H44O15/c1-19-25(52-28(43)14-13-24-11-9-8-10-12-24)15-27(49-21(3)39)35(18-47-20(2)38)29(19)31(50-22(4)40)36(45)16-26(42)34(7)37(46,33(36,6)17-48-34)30(44)32(35)51-23(5)41/h8-14,25,27,29-32,44-46H,1,15-18H2,2-7H3/b14-13-/t25-,27+,29-,30+,31-,32+,33-,34+,35+,36+,37-/m0/s1.
What are the key properties of [(1S,2R,3R,4S,5R,6R,8S,10R,11S,12S,15S)-4,6,11-triacetyloxy-5-(acetyloxymethyl)-2,3,12-trihydroxy-1,15-dimethyl-9-methylidene-14-oxo-16-oxatetracyclo[10.5.0.02,15.05,10]heptadecan-8-yl] (Z)-3-phenylprop-2-enoate?
[(1S,2R,3R,4S,5R,6R,8S,10R,11S,12S,15S)-4,6,11-triacetyloxy-5-(acetyloxymethyl)-2,3,12-trihydroxy-1,15-dimethyl-9-methylidene-14-oxo-16-oxatetracyclo[10.5.0.02,15.05,10]heptadecan-8-yl] (Z)-3-phenylprop-2-enoate has a molecular weight of 728.74 g/mol, XLogP of 1.14, 8 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2R,3R,4S,5R,6R,8S,10R,11S,12S,15S)-4,6,11-triacetyloxy-5-(acetyloxymethyl)-2,3,12-trihydroxy-1,15-dimethyl-9-methylidene-14-oxo-16-oxatetracyclo[10.5.0.02,15.05,10]heptadecan-8-yl] (Z)-3-phenylprop-2-enoate is sourced from PubChem (CID 163102999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).