[(1S,15S)-1,12-dihydroxy-10,14,17,17-tetramethyl-11-oxo-15-(3-phenylpropanoyloxy)-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-9-yl] benzoate

C36H42O8 — CID 146420262

IUPAC[(1S,15S)-1,12-dihydroxy-10,14,17,17-tetramethyl-11-oxo-15-(3-phenylpropanoyloxy)-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-9-yl] benzoate
SMILESCC1=C2C(O)C(=O)C3(C)C(OC(=O)c4ccccc4)CC4OCC4C3C[C@](O)(C[C@@H]1OC(=O)CCc1ccccc1)C2(C)C
InChIInChI=1S/C36H42O8/c1-21-27(43-29(37)16-15-22-11-7-5-8-12-22)19-36(41)18-25-24-20-42-26(24)17-28(44-33(40)23-13-9-6-10-14-23)35(25,4)32(39)31(38)30(21)34(36,2)3/h5-14,24-28,31,38,41H,15-20H2,1-4H3/t24?,25?,26?,27-,28?,31?,35?,36-/m0/s1
InChIKeyWBGCIIMVEMTWKL-CIZOQNOOSA-N
MW602.72 g/mol
LogP4.61
Rot. Bonds6

About [(1S,15S)-1,12-dihydroxy-10,14,17,17-tetramethyl-11-oxo-15-(3-phenylpropanoyloxy)-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-9-yl] benzoate

[(1S,15S)-1,12-dihydroxy-10,14,17,17-tetramethyl-11-oxo-15-(3-phenylpropanoyloxy)-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-9-yl] benzoate (PubChem CID 146420262) has the molecular formula C36H42O8 and a molecular weight of 602.72 g/mol. Its IUPAC name is [(1S,15S)-1,12-dihydroxy-10,14,17,17-tetramethyl-11-oxo-15-(3-phenylpropanoyloxy)-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-9-yl] benzoate.

Molecular Properties

Compound Name[(1S,15S)-1,12-dihydroxy-10,14,17,17-tetramethyl-11-oxo-15-(3-phenylpropanoyloxy)-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-9-yl] benzoate
PubChem CID146420262
Molecular FormulaC36H42O8
Molecular Weight602.72 g/mol
Exact Mass602.29
IUPAC Name[(1S,15S)-1,12-dihydroxy-10,14,17,17-tetramethyl-11-oxo-15-(3-phenylpropanoyloxy)-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-9-yl] benzoate
SMILESCC1=C2C(O)C(=O)C3(C)C(OC(=O)c4ccccc4)CC4OCC4C3C[C@](O)(C[C@@H]1OC(=O)CCc1ccccc1)C2(C)C
InChIInChI=1S/C36H42O8/c1-21-27(43-29(37)16-15-22-11-7-5-8-12-22)19-36(41)18-25-24-20-42-26(24)17-28(44-33(40)23-13-9-6-10-14-23)35(25,4)32(39)31(38)30(21)34(36,2)3/h5-14,24-28,31,38,41H,15-20H2,1-4H3/t24?,25?,26?,27-,28?,31?,35?,36-/m0/s1
InChIKeyWBGCIIMVEMTWKL-CIZOQNOOSA-N
XLogP4.61
TPSA119.36 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500602.72
LogP ≤ 54.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

[(1S,2S,4R,7R,9S,11R,13R,16S)-13-acetyloxy-1-hydroxy-15,18,18-trimethyl-12-oxo-16-(3-phenylpropanoyloxy)-6-oxapentacyclo[12.3.1.03,11.04,7.09,11]octadec-14-en-2-yl] benzoate
CID 134340535
CID 166534454
CID 166534454
[(2S,9S,12R,15S)-15-[(3S)-3-amino-2-[4-(4-methylpiperazin-1-yl)butanoyloxy]-3-phenylpropanoyl]oxy-1,9,12-trihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate
CID 70950294
[(1S,4R,6R,8S,9S,11R,14S)-4-acetyloxy-1,8,11-trihydroxy-9,13,16,16-tetramethyl-10-oxo-5-oxatetracyclo[10.3.1.03,9.04,6]hexadec-12-en-14-yl] (2R)-2-hydroxy-3-phenylpropanoate
CID 89355659
[(1R,2S,3R,4R,7R,9S,10R,12S,15S)-9,12,15-triacetyloxy-10,14,17,17-tetramethyl-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate
CID 101225012
[(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4-acetyloxy-1,9,12-trihydroxy-10,14,17,17-tetramethyl-11-oxo-15-phenylmethoxycarbonyloxy-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate
CID 59050475
acetic acid;[(2R,4S,7S,9R,10R)-12-acetyloxy-1,9-dihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate;benzamide;3-phenylpropanoic acid
CID 143670503
(7R,10S)-1,9,12-trihydroxy-10,14,17,17-tetramethyl-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-11-one
CID 146420222
[(1S,2S,4S,5S,8R,10S,11S,13R,16S)-5-acetyloxy-1,10,13-trihydroxy-11,15,18,18-tetramethyl-16-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]oxy-12-oxo-7-oxatetracyclo[12.3.1.04,11.05,8]octadec-14-en-2-yl] benzoate
CID 129292332
[(4S,10S)-15-[(2R)-2,3-dimethylbutanoyl]oxy-9-ethoxy-1,4,12-trihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate
CID 157247690
[(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4-acetyloxy-1,12-dihydroxy-15-methoxy-10,14,17,17-tetramethyl-11-oxo-9-silyloxy-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate
CID 158062551
actinium;[(10S)-15-[(2R)-2,3-dimethylbutanoyl]oxy-1,4,9,12-tetrahydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate
CID 59911644

Frequently Asked Questions

What is the IUPAC name of [(1S,15S)-1,12-dihydroxy-10,14,17,17-tetramethyl-11-oxo-15-(3-phenylpropanoyloxy)-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-9-yl] benzoate?
The IUPAC name of [(1S,15S)-1,12-dihydroxy-10,14,17,17-tetramethyl-11-oxo-15-(3-phenylpropanoyloxy)-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-9-yl] benzoate (CID 146420262) is [(1S,15S)-1,12-dihydroxy-10,14,17,17-tetramethyl-11-oxo-15-(3-phenylpropanoyloxy)-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-9-yl] benzoate.
What is the SMILES notation for [(1S,15S)-1,12-dihydroxy-10,14,17,17-tetramethyl-11-oxo-15-(3-phenylpropanoyloxy)-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-9-yl] benzoate?
The canonical SMILES for [(1S,15S)-1,12-dihydroxy-10,14,17,17-tetramethyl-11-oxo-15-(3-phenylpropanoyloxy)-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-9-yl] benzoate is CC1=C2C(O)C(=O)C3(C)C(OC(=O)c4ccccc4)CC4OCC4C3C[C@](O)(C[C@@H]1OC(=O)CCc1ccccc1)C2(C)C.
What is the InChIKey of [(1S,15S)-1,12-dihydroxy-10,14,17,17-tetramethyl-11-oxo-15-(3-phenylpropanoyloxy)-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-9-yl] benzoate?
The InChIKey is WBGCIIMVEMTWKL-CIZOQNOOSA-N. The full InChI is InChI=1S/C36H42O8/c1-21-27(43-29(37)16-15-22-11-7-5-8-12-22)19-36(41)18-25-24-20-42-26(24)17-28(44-33(40)23-13-9-6-10-14-23)35(25,4)32(39)31(38)30(21)34(36,2)3/h5-14,24-28,31,38,41H,15-20H2,1-4H3/t24?,25?,26?,27-,28?,31?,35?,36-/m0/s1.
What are the key properties of [(1S,15S)-1,12-dihydroxy-10,14,17,17-tetramethyl-11-oxo-15-(3-phenylpropanoyloxy)-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-9-yl] benzoate?
[(1S,15S)-1,12-dihydroxy-10,14,17,17-tetramethyl-11-oxo-15-(3-phenylpropanoyloxy)-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-9-yl] benzoate has a molecular weight of 602.72 g/mol, XLogP of 4.61, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,15S)-1,12-dihydroxy-10,14,17,17-tetramethyl-11-oxo-15-(3-phenylpropanoyloxy)-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-9-yl] benzoate is sourced from PubChem (CID 146420262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).