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

C36H42O15 — CID 162838200

IUPAC[(1S,2R,3R,4R,5R,6S,8S,10R,11S,12R,15R)-3,4,6,11-tetraacetyloxy-2-hydroxy-5-(hydroxymethyl)-1,15-dimethyl-9,14-dioxo-16-oxatetracyclo[10.5.0.02,15.05,10]heptadecan-8-yl] (Z)-3-phenylprop-2-enoate
SMILESCC(=O)O[C@@H]1[C@@H]2C(=O)[C@@H](OC(=O)/C=C\c3ccccc3)C[C@H](OC(C)=O)[C@@]2(CO)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@]2(O)[C@@]3(C)OC[C@]2(C)[C@H]1CC3=O
InChIInChI=1S/C36H42O15/c1-18(38)47-26-15-24(51-27(43)13-12-22-10-8-7-9-11-22)29(44)28-30(48-19(2)39)23-14-25(42)34(6)36(45,33(23,5)17-46-34)32(50-21(4)41)31(49-20(3)40)35(26,28)16-37/h7-13,23-24,26,28,30-32,37,45H,14-17H2,1-6H3/b13-12-/t23-,24-,26-,28-,30-,31-,32+,33+,34-,35+,36-/m0/s1
InChIKeyBGUKJJJOHPEIQH-UEQHKOFJSA-N
MW714.72 g/mol
LogP1.03
Rot. Bonds8

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

[(1S,2R,3R,4R,5R,6S,8S,10R,11S,12R,15R)-3,4,6,11-tetraacetyloxy-2-hydroxy-5-(hydroxymethyl)-1,15-dimethyl-9,14-dioxo-16-oxatetracyclo[10.5.0.02,15.05,10]heptadecan-8-yl] (Z)-3-phenylprop-2-enoate (PubChem CID 162838200) 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,12R,15R)-3,4,6,11-tetraacetyloxy-2-hydroxy-5-(hydroxymethyl)-1,15-dimethyl-9,14-dioxo-16-oxatetracyclo[10.5.0.02,15.05,10]heptadecan-8-yl] (Z)-3-phenylprop-2-enoate.

Molecular Properties

Compound Name[(1S,2R,3R,4R,5R,6S,8S,10R,11S,12R,15R)-3,4,6,11-tetraacetyloxy-2-hydroxy-5-(hydroxymethyl)-1,15-dimethyl-9,14-dioxo-16-oxatetracyclo[10.5.0.02,15.05,10]heptadecan-8-yl] (Z)-3-phenylprop-2-enoate
PubChem CID162838200
Molecular FormulaC36H42O15
Molecular Weight714.72 g/mol
Exact Mass714.25
IUPAC Name[(1S,2R,3R,4R,5R,6S,8S,10R,11S,12R,15R)-3,4,6,11-tetraacetyloxy-2-hydroxy-5-(hydroxymethyl)-1,15-dimethyl-9,14-dioxo-16-oxatetracyclo[10.5.0.02,15.05,10]heptadecan-8-yl] (Z)-3-phenylprop-2-enoate
SMILESCC(=O)O[C@@H]1[C@@H]2C(=O)[C@@H](OC(=O)/C=C\c3ccccc3)C[C@H](OC(C)=O)[C@@]2(CO)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@]2(O)[C@@]3(C)OC[C@]2(C)[C@H]1CC3=O
InChIInChI=1S/C36H42O15/c1-18(38)47-26-15-24(51-27(43)13-12-22-10-8-7-9-11-22)29(44)28-30(48-19(2)39)23-14-25(42)34(6)36(45,33(23,5)17-46-34)32(50-21(4)41)31(49-20(3)40)35(26,28)16-37/h7-13,23-24,26,28,30-32,37,45H,14-17H2,1-6H3/b13-12-/t23-,24-,26-,28-,30-,31-,32+,33+,34-,35+,36-/m0/s1
InChIKeyBGUKJJJOHPEIQH-UEQHKOFJSA-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,12R,15R)-3,4,6,11-tetraacetyloxy-2-hydroxy-5-(hydroxymethyl)-1,15-dimethyl-9,14-dioxo-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,4R,5R,6S,8S,10R,11S,12R,15R)-3,4,6,11-tetraacetyloxy-2-hydroxy-5-(hydroxymethyl)-1,15-dimethyl-9,14-dioxo-16-oxatetracyclo[10.5.0.02,15.05,10]heptadecan-8-yl] (Z)-3-phenylprop-2-enoate?
The IUPAC name of [(1S,2R,3R,4R,5R,6S,8S,10R,11S,12R,15R)-3,4,6,11-tetraacetyloxy-2-hydroxy-5-(hydroxymethyl)-1,15-dimethyl-9,14-dioxo-16-oxatetracyclo[10.5.0.02,15.05,10]heptadecan-8-yl] (Z)-3-phenylprop-2-enoate (CID 162838200) is [(1S,2R,3R,4R,5R,6S,8S,10R,11S,12R,15R)-3,4,6,11-tetraacetyloxy-2-hydroxy-5-(hydroxymethyl)-1,15-dimethyl-9,14-dioxo-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,4R,5R,6S,8S,10R,11S,12R,15R)-3,4,6,11-tetraacetyloxy-2-hydroxy-5-(hydroxymethyl)-1,15-dimethyl-9,14-dioxo-16-oxatetracyclo[10.5.0.02,15.05,10]heptadecan-8-yl] (Z)-3-phenylprop-2-enoate?
The canonical SMILES for [(1S,2R,3R,4R,5R,6S,8S,10R,11S,12R,15R)-3,4,6,11-tetraacetyloxy-2-hydroxy-5-(hydroxymethyl)-1,15-dimethyl-9,14-dioxo-16-oxatetracyclo[10.5.0.02,15.05,10]heptadecan-8-yl] (Z)-3-phenylprop-2-enoate is CC(=O)O[C@@H]1[C@@H]2C(=O)[C@@H](OC(=O)/C=C\c3ccccc3)C[C@H](OC(C)=O)[C@@]2(CO)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@]2(O)[C@@]3(C)OC[C@]2(C)[C@H]1CC3=O.
What is the InChIKey of [(1S,2R,3R,4R,5R,6S,8S,10R,11S,12R,15R)-3,4,6,11-tetraacetyloxy-2-hydroxy-5-(hydroxymethyl)-1,15-dimethyl-9,14-dioxo-16-oxatetracyclo[10.5.0.02,15.05,10]heptadecan-8-yl] (Z)-3-phenylprop-2-enoate?
The InChIKey is BGUKJJJOHPEIQH-UEQHKOFJSA-N. The full InChI is InChI=1S/C36H42O15/c1-18(38)47-26-15-24(51-27(43)13-12-22-10-8-7-9-11-22)29(44)28-30(48-19(2)39)23-14-25(42)34(6)36(45,33(23,5)17-46-34)32(50-21(4)41)31(49-20(3)40)35(26,28)16-37/h7-13,23-24,26,28,30-32,37,45H,14-17H2,1-6H3/b13-12-/t23-,24-,26-,28-,30-,31-,32+,33+,34-,35+,36-/m0/s1.
What are the key properties of [(1S,2R,3R,4R,5R,6S,8S,10R,11S,12R,15R)-3,4,6,11-tetraacetyloxy-2-hydroxy-5-(hydroxymethyl)-1,15-dimethyl-9,14-dioxo-16-oxatetracyclo[10.5.0.02,15.05,10]heptadecan-8-yl] (Z)-3-phenylprop-2-enoate?
[(1S,2R,3R,4R,5R,6S,8S,10R,11S,12R,15R)-3,4,6,11-tetraacetyloxy-2-hydroxy-5-(hydroxymethyl)-1,15-dimethyl-9,14-dioxo-16-oxatetracyclo[10.5.0.02,15.05,10]heptadecan-8-yl] (Z)-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,12R,15R)-3,4,6,11-tetraacetyloxy-2-hydroxy-5-(hydroxymethyl)-1,15-dimethyl-9,14-dioxo-16-oxatetracyclo[10.5.0.02,15.05,10]heptadecan-8-yl] (Z)-3-phenylprop-2-enoate is sourced from PubChem (CID 162838200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).