acetaldehyde;benzaldehyde;(3R)-3-benzamido-3-phenylpropanoic acid;ethane;(2R,5R,7S,8S,10R,15S,16S)-7,10,15-trihydroxy-16-methoxy-2-(methoxymethoxy)-8,12-dimethyl-4-oxa-1λ4-thiapentacyclo[9.5.1.01,8.02,5.015,17]heptadec-11-en-9-one

C47H61NO13S — CID 143634335

IUPACacetaldehyde;benzaldehyde;(3R)-3-benzamido-3-phenylpropanoic acid;ethane;(2R,5R,7S,8S,10R,15S,16S)-7,10,15-trihydroxy-16-methoxy-2-(methoxymethoxy)-8,12-dimethyl-4-oxa-1λ4-thiapentacyclo[9.5.1.01,8.02,5.015,17]heptadec-11-en-9-one
SMILESCC.CC=O.COCO[C@@]12CO[C@@H]1C[C@H](O)[C@@]1(C)C(=O)[C@H](O)C3=C(C)CC[C@]4(O)C3S21[C@@H]4OC.O=C(O)C[C@@H](NC(=O)c1ccccc1)c1ccccc1.O=Cc1ccccc1
InChIInChI=1S/C20H30O8S.C16H15NO3.C7H6O.C2H4O.C2H6/c1-10-5-6-19(24)16-13(10)14(22)15(23)18(2)11(21)7-12-20(8-27-12,28-9-25-3)29(16,18)17(19)26-4;18-15(19)11-14(12-7-3-1-4-8-12)17-16(20)13-9-5-2-6-10-13;8-6-7-4-2-1-3-5-7;1-2-3;1-2/h11-12,14,16-17,21-22,24H,5-9H2,1-4H3;1-10,14H,11H2,(H,17,20)(H,18,19);1-6H;2H,1H3;1-2H3/t11-,12+,14+,16?,17-,18-,19-,20+;14-;;;/m01.../s1
InChIKeyUKFDDOQVCIDHJX-OVIBRZOUSA-N
MW880.07 g/mol
LogP5.53
Rot. Bonds10

About acetaldehyde;benzaldehyde;(3R)-3-benzamido-3-phenylpropanoic acid;ethane;(2R,5R,7S,8S,10R,15S,16S)-7,10,15-trihydroxy-16-methoxy-2-(methoxymethoxy)-8,12-dimethyl-4-oxa-1λ4-thiapentacyclo[9.5.1.01,8.02,5.015,17]heptadec-11-en-9-one

acetaldehyde;benzaldehyde;(3R)-3-benzamido-3-phenylpropanoic acid;ethane;(2R,5R,7S,8S,10R,15S,16S)-7,10,15-trihydroxy-16-methoxy-2-(methoxymethoxy)-8,12-dimethyl-4-oxa-1λ4-thiapentacyclo[9.5.1.01,8.02,5.015,17]heptadec-11-en-9-one (PubChem CID 143634335) has the molecular formula C47H61NO13S and a molecular weight of 880.07 g/mol. Its IUPAC name is acetaldehyde;benzaldehyde;(3R)-3-benzamido-3-phenylpropanoic acid;ethane;(2R,5R,7S,8S,10R,15S,16S)-7,10,15-trihydroxy-16-methoxy-2-(methoxymethoxy)-8,12-dimethyl-4-oxa-1λ4-thiapentacyclo[9.5.1.01,8.02,5.015,17]heptadec-11-en-9-one.

Molecular Properties

Compound Nameacetaldehyde;benzaldehyde;(3R)-3-benzamido-3-phenylpropanoic acid;ethane;(2R,5R,7S,8S,10R,15S,16S)-7,10,15-trihydroxy-16-methoxy-2-(methoxymethoxy)-8,12-dimethyl-4-oxa-1λ4-thiapentacyclo[9.5.1.01,8.02,5.015,17]heptadec-11-en-9-one
PubChem CID143634335
Molecular FormulaC47H61NO13S
Molecular Weight880.07 g/mol
Exact Mass879.39
IUPAC Nameacetaldehyde;benzaldehyde;(3R)-3-benzamido-3-phenylpropanoic acid;ethane;(2R,5R,7S,8S,10R,15S,16S)-7,10,15-trihydroxy-16-methoxy-2-(methoxymethoxy)-8,12-dimethyl-4-oxa-1λ4-thiapentacyclo[9.5.1.01,8.02,5.015,17]heptadec-11-en-9-one
SMILESCC.CC=O.COCO[C@@]12CO[C@@H]1C[C@H](O)[C@@]1(C)C(=O)[C@H](O)C3=C(C)CC[C@]4(O)C3S21[C@@H]4OC.O=C(O)C[C@@H](NC(=O)c1ccccc1)c1ccccc1.O=Cc1ccccc1
InChIInChI=1S/C20H30O8S.C16H15NO3.C7H6O.C2H4O.C2H6/c1-10-5-6-19(24)16-13(10)14(22)15(23)18(2)11(21)7-12-20(8-27-12,28-9-25-3)29(16,18)17(19)26-4;18-15(19)11-14(12-7-3-1-4-8-12)17-16(20)13-9-5-2-6-10-13;8-6-7-4-2-1-3-5-7;1-2-3;1-2/h11-12,14,16-17,21-22,24H,5-9H2,1-4H3;1-10,14H,11H2,(H,17,20)(H,18,19);1-6H;2H,1H3;1-2H3/t11-,12+,14+,16?,17-,18-,19-,20+;14-;;;/m01.../s1
InChIKeyUKFDDOQVCIDHJX-OVIBRZOUSA-N
XLogP5.53
TPSA215.22 Ų
H-Bond Donors5
H-Bond Acceptors12
Rotatable Bonds10
Heavy Atoms62
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500880.07
LogP ≤ 55.53
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze acetaldehyde;benzaldehyde;(3R)-3-benzamido-3-phenylpropanoic acid;ethane;(2R,5R,7S,8S,10R,15S,16S)-7,10,15-trihydroxy-16-methoxy-2-(methoxymethoxy)-8,12-dimethyl-4-oxa-1λ4-thiapentacyclo[9.5.1.01,8.02,5.015,17]heptadec-11-en-9-one with MolForge

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Related Compounds

3-benzamido-3-phenylpropanoic acid
CID 2834576
(3S)-3-benzamido-3-phenylpropanoic acid
CID 788098
[(1S)-3-[(1R)-1-acetyloxy-2-[(1S,3S,4S,6R)-1-acetyloxy-2,3-dimethyl-4-(phosphonooxymethoxy)-7-oxabicyclo[4.2.0]octan-3-yl]-2-oxoethyl]-1-hydroxy-2,2,4-trimethylcyclohex-3-en-1-yl]methyl benzoate;(3R)-3-benzamido-3-phenylpropanoic acid;ethyl hydrogen carbonate
CID 143312096
N-[(1R)-2-(methoxymethoxy)-1-phenylethyl]benzamide
CID 101131484
[(1S,2R,3S,4R,7R,9S,10S,12R,15R)-4,12-diacetyloxy-15-[(3R)-3-benzamido-3-phenylpropanoyl]oxy-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
CID 155281709
N-[3-(4-aminopiperidin-1-yl)-3-oxo-1-phenylpropyl]benzamide;hydrochloride
CID 119374484
(3R)-3-benzamido-3-(4-fluorophenyl)propanoic acid
CID 717556
[(10S)-1,9-dihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-12-yl] acetate;ethane;(4Z,6Z)-1-hydroxy-3-methylideneocta-4,6-dien-2-one;methyl acetate;(3R)-3-(methylamino)-3-phenylpropanoic acid
CID 142144765
3-[[4-(2,2-dimethylpropylcarbamoyl)benzoyl]amino]-3-phenylpropanoic acid
CID 119166883
4-O-[(2R)-2-benzamido-2-phenylethyl] 1-O-methyl (E)-but-2-enedioate
CID 126492372
3-[(2-amino-1-methylcyclopentanecarbonyl)amino]-3-phenylpropanoic acid
CID 82759479
methyl (3R)-3-[(4-methylbenzoyl)amino]-3-phenylpropanoate
CID 2054812

Frequently Asked Questions

What is the IUPAC name of acetaldehyde;benzaldehyde;(3R)-3-benzamido-3-phenylpropanoic acid;ethane;(2R,5R,7S,8S,10R,15S,16S)-7,10,15-trihydroxy-16-methoxy-2-(methoxymethoxy)-8,12-dimethyl-4-oxa-1λ4-thiapentacyclo[9.5.1.01,8.02,5.015,17]heptadec-11-en-9-one?
The IUPAC name of acetaldehyde;benzaldehyde;(3R)-3-benzamido-3-phenylpropanoic acid;ethane;(2R,5R,7S,8S,10R,15S,16S)-7,10,15-trihydroxy-16-methoxy-2-(methoxymethoxy)-8,12-dimethyl-4-oxa-1λ4-thiapentacyclo[9.5.1.01,8.02,5.015,17]heptadec-11-en-9-one (CID 143634335) is acetaldehyde;benzaldehyde;(3R)-3-benzamido-3-phenylpropanoic acid;ethane;(2R,5R,7S,8S,10R,15S,16S)-7,10,15-trihydroxy-16-methoxy-2-(methoxymethoxy)-8,12-dimethyl-4-oxa-1λ4-thiapentacyclo[9.5.1.01,8.02,5.015,17]heptadec-11-en-9-one.
What is the SMILES notation for acetaldehyde;benzaldehyde;(3R)-3-benzamido-3-phenylpropanoic acid;ethane;(2R,5R,7S,8S,10R,15S,16S)-7,10,15-trihydroxy-16-methoxy-2-(methoxymethoxy)-8,12-dimethyl-4-oxa-1λ4-thiapentacyclo[9.5.1.01,8.02,5.015,17]heptadec-11-en-9-one?
The canonical SMILES for acetaldehyde;benzaldehyde;(3R)-3-benzamido-3-phenylpropanoic acid;ethane;(2R,5R,7S,8S,10R,15S,16S)-7,10,15-trihydroxy-16-methoxy-2-(methoxymethoxy)-8,12-dimethyl-4-oxa-1λ4-thiapentacyclo[9.5.1.01,8.02,5.015,17]heptadec-11-en-9-one is CC.CC=O.COCO[C@@]12CO[C@@H]1C[C@H](O)[C@@]1(C)C(=O)[C@H](O)C3=C(C)CC[C@]4(O)C3S21[C@@H]4OC.O=C(O)C[C@@H](NC(=O)c1ccccc1)c1ccccc1.O=Cc1ccccc1.
What is the InChIKey of acetaldehyde;benzaldehyde;(3R)-3-benzamido-3-phenylpropanoic acid;ethane;(2R,5R,7S,8S,10R,15S,16S)-7,10,15-trihydroxy-16-methoxy-2-(methoxymethoxy)-8,12-dimethyl-4-oxa-1λ4-thiapentacyclo[9.5.1.01,8.02,5.015,17]heptadec-11-en-9-one?
The InChIKey is UKFDDOQVCIDHJX-OVIBRZOUSA-N. The full InChI is InChI=1S/C20H30O8S.C16H15NO3.C7H6O.C2H4O.C2H6/c1-10-5-6-19(24)16-13(10)14(22)15(23)18(2)11(21)7-12-20(8-27-12,28-9-25-3)29(16,18)17(19)26-4;18-15(19)11-14(12-7-3-1-4-8-12)17-16(20)13-9-5-2-6-10-13;8-6-7-4-2-1-3-5-7;1-2-3;1-2/h11-12,14,16-17,21-22,24H,5-9H2,1-4H3;1-10,14H,11H2,(H,17,20)(H,18,19);1-6H;2H,1H3;1-2H3/t11-,12+,14+,16?,17-,18-,19-,20+;14-;;;/m01.../s1.
What are the key properties of acetaldehyde;benzaldehyde;(3R)-3-benzamido-3-phenylpropanoic acid;ethane;(2R,5R,7S,8S,10R,15S,16S)-7,10,15-trihydroxy-16-methoxy-2-(methoxymethoxy)-8,12-dimethyl-4-oxa-1λ4-thiapentacyclo[9.5.1.01,8.02,5.015,17]heptadec-11-en-9-one?
acetaldehyde;benzaldehyde;(3R)-3-benzamido-3-phenylpropanoic acid;ethane;(2R,5R,7S,8S,10R,15S,16S)-7,10,15-trihydroxy-16-methoxy-2-(methoxymethoxy)-8,12-dimethyl-4-oxa-1λ4-thiapentacyclo[9.5.1.01,8.02,5.015,17]heptadec-11-en-9-one has a molecular weight of 880.07 g/mol, XLogP of 5.53, 10 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for acetaldehyde;benzaldehyde;(3R)-3-benzamido-3-phenylpropanoic acid;ethane;(2R,5R,7S,8S,10R,15S,16S)-7,10,15-trihydroxy-16-methoxy-2-(methoxymethoxy)-8,12-dimethyl-4-oxa-1λ4-thiapentacyclo[9.5.1.01,8.02,5.015,17]heptadec-11-en-9-one is sourced from PubChem (CID 143634335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).