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

C36H42O15 — CID 162950945

IUPAC[(1S,2R,3R,4R,5R,6S,8S,10R,11S,12S,15S)-4,6,11-triacetyloxy-5-(acetyloxymethyl)-2,3-dihydroxy-1,15-dimethyl-9,14-dioxo-16-oxatetracyclo[10.5.0.02,15.05,10]heptadecan-8-yl] 3-phenylprop-2-enoate
SMILESCC(=O)OC[C@@]12[C@@H](OC(C)=O)C[C@H](OC(=O)C=Cc3ccccc3)C(=O)[C@H]1[C@@H](OC(C)=O)[C@H]1CC(=O)[C@@]3(C)OC[C@@]1(C)[C@@]3(O)[C@H](O)[C@@H]2OC(C)=O
InChIInChI=1S/C36H42O15/c1-18(37)46-17-35-26(48-19(2)38)15-24(51-27(42)13-12-22-10-8-7-9-11-22)29(43)28(35)30(49-20(3)39)23-14-25(41)34(6)36(45,33(23,5)16-47-34)31(44)32(35)50-21(4)40/h7-13,23-24,26,28,30-32,44-45H,14-17H2,1-6H3/t23-,24+,26+,28+,30+,31-,32+,33-,34-,35-,36+/m1/s1
InChIKeyXSWGUQIZQZOJCK-QOWKGOQUSA-N
MW714.72 g/mol
LogP1.03
Rot. Bonds8

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

[(1S,2R,3R,4R,5R,6S,8S,10R,11S,12S,15S)-4,6,11-triacetyloxy-5-(acetyloxymethyl)-2,3-dihydroxy-1,15-dimethyl-9,14-dioxo-16-oxatetracyclo[10.5.0.02,15.05,10]heptadecan-8-yl] 3-phenylprop-2-enoate (PubChem CID 162950945) has the molecular formula C36H42O15 and a molecular weight of 714.72 g/mol. Its IUPAC name is [(1S,2R,3R,4R,5R,6S,8S,10R,11S,12S,15S)-4,6,11-triacetyloxy-5-(acetyloxymethyl)-2,3-dihydroxy-1,15-dimethyl-9,14-dioxo-16-oxatetracyclo[10.5.0.02,15.05,10]heptadecan-8-yl] 3-phenylprop-2-enoate.

Molecular Properties

Compound Name[(1S,2R,3R,4R,5R,6S,8S,10R,11S,12S,15S)-4,6,11-triacetyloxy-5-(acetyloxymethyl)-2,3-dihydroxy-1,15-dimethyl-9,14-dioxo-16-oxatetracyclo[10.5.0.02,15.05,10]heptadecan-8-yl] 3-phenylprop-2-enoate
PubChem CID162950945
Molecular FormulaC36H42O15
Molecular Weight714.72 g/mol
Exact Mass714.25
IUPAC Name[(1S,2R,3R,4R,5R,6S,8S,10R,11S,12S,15S)-4,6,11-triacetyloxy-5-(acetyloxymethyl)-2,3-dihydroxy-1,15-dimethyl-9,14-dioxo-16-oxatetracyclo[10.5.0.02,15.05,10]heptadecan-8-yl] 3-phenylprop-2-enoate
SMILESCC(=O)OC[C@@]12[C@@H](OC(C)=O)C[C@H](OC(=O)C=Cc3ccccc3)C(=O)[C@H]1[C@@H](OC(C)=O)[C@H]1CC(=O)[C@@]3(C)OC[C@@]1(C)[C@@]3(O)[C@H](O)[C@@H]2OC(C)=O
InChIInChI=1S/C36H42O15/c1-18(37)46-17-35-26(48-19(2)38)15-24(51-27(42)13-12-22-10-8-7-9-11-22)29(43)28(35)30(49-20(3)39)23-14-25(41)34(6)36(45,33(23,5)16-47-34)31(44)32(35)50-21(4)40/h7-13,23-24,26,28,30-32,44-45H,14-17H2,1-6H3/t23-,24+,26+,28+,30+,31-,32+,33-,34-,35-,36+/m1/s1
InChIKeyXSWGUQIZQZOJCK-QOWKGOQUSA-N
XLogP1.03
TPSA215.33 Ų
H-Bond Donors2
H-Bond Acceptors15
Rotatable Bonds8
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500714.72
LogP ≤ 51.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

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

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

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Frequently Asked Questions

What is the IUPAC name of [(1S,2R,3R,4R,5R,6S,8S,10R,11S,12S,15S)-4,6,11-triacetyloxy-5-(acetyloxymethyl)-2,3-dihydroxy-1,15-dimethyl-9,14-dioxo-16-oxatetracyclo[10.5.0.02,15.05,10]heptadecan-8-yl] 3-phenylprop-2-enoate?
The IUPAC name of [(1S,2R,3R,4R,5R,6S,8S,10R,11S,12S,15S)-4,6,11-triacetyloxy-5-(acetyloxymethyl)-2,3-dihydroxy-1,15-dimethyl-9,14-dioxo-16-oxatetracyclo[10.5.0.02,15.05,10]heptadecan-8-yl] 3-phenylprop-2-enoate (CID 162950945) is [(1S,2R,3R,4R,5R,6S,8S,10R,11S,12S,15S)-4,6,11-triacetyloxy-5-(acetyloxymethyl)-2,3-dihydroxy-1,15-dimethyl-9,14-dioxo-16-oxatetracyclo[10.5.0.02,15.05,10]heptadecan-8-yl] 3-phenylprop-2-enoate.
What is the SMILES notation for [(1S,2R,3R,4R,5R,6S,8S,10R,11S,12S,15S)-4,6,11-triacetyloxy-5-(acetyloxymethyl)-2,3-dihydroxy-1,15-dimethyl-9,14-dioxo-16-oxatetracyclo[10.5.0.02,15.05,10]heptadecan-8-yl] 3-phenylprop-2-enoate?
The canonical SMILES for [(1S,2R,3R,4R,5R,6S,8S,10R,11S,12S,15S)-4,6,11-triacetyloxy-5-(acetyloxymethyl)-2,3-dihydroxy-1,15-dimethyl-9,14-dioxo-16-oxatetracyclo[10.5.0.02,15.05,10]heptadecan-8-yl] 3-phenylprop-2-enoate is CC(=O)OC[C@@]12[C@@H](OC(C)=O)C[C@H](OC(=O)C=Cc3ccccc3)C(=O)[C@H]1[C@@H](OC(C)=O)[C@H]1CC(=O)[C@@]3(C)OC[C@@]1(C)[C@@]3(O)[C@H](O)[C@@H]2OC(C)=O.
What is the InChIKey of [(1S,2R,3R,4R,5R,6S,8S,10R,11S,12S,15S)-4,6,11-triacetyloxy-5-(acetyloxymethyl)-2,3-dihydroxy-1,15-dimethyl-9,14-dioxo-16-oxatetracyclo[10.5.0.02,15.05,10]heptadecan-8-yl] 3-phenylprop-2-enoate?
The InChIKey is XSWGUQIZQZOJCK-QOWKGOQUSA-N. The full InChI is InChI=1S/C36H42O15/c1-18(37)46-17-35-26(48-19(2)38)15-24(51-27(42)13-12-22-10-8-7-9-11-22)29(43)28(35)30(49-20(3)39)23-14-25(41)34(6)36(45,33(23,5)16-47-34)31(44)32(35)50-21(4)40/h7-13,23-24,26,28,30-32,44-45H,14-17H2,1-6H3/t23-,24+,26+,28+,30+,31-,32+,33-,34-,35-,36+/m1/s1.
What are the key properties of [(1S,2R,3R,4R,5R,6S,8S,10R,11S,12S,15S)-4,6,11-triacetyloxy-5-(acetyloxymethyl)-2,3-dihydroxy-1,15-dimethyl-9,14-dioxo-16-oxatetracyclo[10.5.0.02,15.05,10]heptadecan-8-yl] 3-phenylprop-2-enoate?
[(1S,2R,3R,4R,5R,6S,8S,10R,11S,12S,15S)-4,6,11-triacetyloxy-5-(acetyloxymethyl)-2,3-dihydroxy-1,15-dimethyl-9,14-dioxo-16-oxatetracyclo[10.5.0.02,15.05,10]heptadecan-8-yl] 3-phenylprop-2-enoate has a molecular weight of 714.72 g/mol, XLogP of 1.03, 8 rotatable bonds, 2 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2R,3R,4R,5R,6S,8S,10R,11S,12S,15S)-4,6,11-triacetyloxy-5-(acetyloxymethyl)-2,3-dihydroxy-1,15-dimethyl-9,14-dioxo-16-oxatetracyclo[10.5.0.02,15.05,10]heptadecan-8-yl] 3-phenylprop-2-enoate is sourced from PubChem (CID 162950945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).