[(1R,2S,4S,5R,8R,9S,10R,13R,15R)-2,10,15-trihydroxy-5-methoxycarbonyl-5,9-dimethyl-14-methylidene-8-tetracyclo[11.2.1.01,10.04,9]hexadecanyl] (2S,3S)-2,3-dimethyloxirane-2-carboxylate

C26H38O8 — CID 162943628

IUPAC[(1R,2S,4S,5R,8R,9S,10R,13R,15R)-2,10,15-trihydroxy-5-methoxycarbonyl-5,9-dimethyl-14-methylidene-8-tetracyclo[11.2.1.01,10.04,9]hexadecanyl] (2S,3S)-2,3-dimethyloxirane-2-carboxylate
SMILESC=C1[C@@H]2CC[C@@]3(O)[C@]4(C)[C@H](OC(=O)[C@@]5(C)O[C@H]5C)CC[C@@](C)(C(=O)OC)[C@H]4C[C@H](O)[C@]3(C2)[C@@H]1O
InChIInChI=1S/C26H38O8/c1-13-15-7-10-26(31)23(4)16(11-17(27)25(26,12-15)19(13)28)22(3,20(29)32-6)9-8-18(23)33-21(30)24(5)14(2)34-24/h14-19,27-28,31H,1,7-12H2,2-6H3/t14-,15+,16+,17-,18+,19+,22+,23-,24-,25+,26+/m0/s1
InChIKeyFYPUWNFNIBHALG-GJPYWYJTSA-N
MW478.58 g/mol
LogP1.88
Rot. Bonds3

About [(1R,2S,4S,5R,8R,9S,10R,13R,15R)-2,10,15-trihydroxy-5-methoxycarbonyl-5,9-dimethyl-14-methylidene-8-tetracyclo[11.2.1.01,10.04,9]hexadecanyl] (2S,3S)-2,3-dimethyloxirane-2-carboxylate

[(1R,2S,4S,5R,8R,9S,10R,13R,15R)-2,10,15-trihydroxy-5-methoxycarbonyl-5,9-dimethyl-14-methylidene-8-tetracyclo[11.2.1.01,10.04,9]hexadecanyl] (2S,3S)-2,3-dimethyloxirane-2-carboxylate (PubChem CID 162943628) has the molecular formula C26H38O8 and a molecular weight of 478.58 g/mol. Its IUPAC name is [(1R,2S,4S,5R,8R,9S,10R,13R,15R)-2,10,15-trihydroxy-5-methoxycarbonyl-5,9-dimethyl-14-methylidene-8-tetracyclo[11.2.1.01,10.04,9]hexadecanyl] (2S,3S)-2,3-dimethyloxirane-2-carboxylate.

Molecular Properties

Compound Name[(1R,2S,4S,5R,8R,9S,10R,13R,15R)-2,10,15-trihydroxy-5-methoxycarbonyl-5,9-dimethyl-14-methylidene-8-tetracyclo[11.2.1.01,10.04,9]hexadecanyl] (2S,3S)-2,3-dimethyloxirane-2-carboxylate
PubChem CID162943628
Molecular FormulaC26H38O8
Molecular Weight478.58 g/mol
Exact Mass478.26
IUPAC Name[(1R,2S,4S,5R,8R,9S,10R,13R,15R)-2,10,15-trihydroxy-5-methoxycarbonyl-5,9-dimethyl-14-methylidene-8-tetracyclo[11.2.1.01,10.04,9]hexadecanyl] (2S,3S)-2,3-dimethyloxirane-2-carboxylate
SMILESC=C1[C@@H]2CC[C@@]3(O)[C@]4(C)[C@H](OC(=O)[C@@]5(C)O[C@H]5C)CC[C@@](C)(C(=O)OC)[C@H]4C[C@H](O)[C@]3(C2)[C@@H]1O
InChIInChI=1S/C26H38O8/c1-13-15-7-10-26(31)23(4)16(11-17(27)25(26,12-15)19(13)28)22(3,20(29)32-6)9-8-18(23)33-21(30)24(5)14(2)34-24/h14-19,27-28,31H,1,7-12H2,2-6H3/t14-,15+,16+,17-,18+,19+,22+,23-,24-,25+,26+/m0/s1
InChIKeyFYPUWNFNIBHALG-GJPYWYJTSA-N
XLogP1.88
TPSA125.82 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.58
LogP ≤ 51.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze [(1R,2S,4S,5R,8R,9S,10R,13R,15R)-2,10,15-trihydroxy-5-methoxycarbonyl-5,9-dimethyl-14-methylidene-8-tetracyclo[11.2.1.01,10.04,9]hexadecanyl] (2S,3S)-2,3-dimethyloxirane-2-carboxylate with MolForge

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Related Compounds

[(1S,2S,4S,5R,8R,9S,10R,13R,15R)-2-acetyloxy-10,15-dihydroxy-5-methoxycarbonyl-5,9-dimethyl-14-methylidene-8-tetracyclo[11.2.1.01,10.04,9]hexadecanyl] (2S,3R)-2,3-dimethyloxirane-2-carboxylate
CID 162953447
[(1R,2S,5R,8R,9S,10S,13R,15R)-8,15-diacetyloxy-5-methoxycarbonyl-5,9-dimethyl-14-methylidene-2-tetracyclo[11.2.1.01,10.04,9]hexadecanyl] (2R,3R)-2,3-dimethyloxirane-2-carboxylate
CID 23843950
methyl (1R,2S,4S,5R,8S,9S,10S,13R)-8-acetyloxy-2-hydroxy-5,9-dimethyl-14-methylidene-15-oxotetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylate
CID 57380839
methyl (1S,4S,5R,9S,10S,12S,14R)-14-hydroxy-5,9-dimethyl-13-methylidenetetracyclo[10.2.2.01,10.04,9]hexadecane-5-carboxylate
CID 89354602
[(1S,2S,4aR,8aR)-1-hydroxy-1,4a-dimethyl-6-oxo-7-propan-2-ylidene-2,3,4,5,8,8a-hexahydronaphthalen-2-yl] (2S,3S)-2,3-dimethyloxirane-2-carboxylate
CID 162979595
[(2S,3S,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1S,4S,5R,9R,10R,13S,15S)-10,15-dihydroxy-5,9-dimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylate
CID 124768740
methyl 10-hydroxy-5,9-dimethyl-15-(2-methylbut-2-enoyloxy)-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylate
CID 162904649
methyl 2,3-dimethyloxolane-3-carboxylate
CID 130674269
methyl (1R,4S,4aS,5R,7R,8S,9R)-9-acetyloxy-7-ethenyl-4,5,8-trihydroxy-1,4a,7-trimethyl-3,4,5,6,8,9,10,10a-octahydro-2H-phenanthrene-1-carboxylate
CID 23757107
2-[(1R,2R,4aR,8S,8aS)-2,4a,8-trihydroxy-2,5,5,8a-tetramethyl-1,3,4,6,7,8-hexahydronaphthalen-1-yl]-1-[(2S,3R)-2,3-dimethyloxiran-2-yl]ethanone
CID 122184650
(1-acetyloxy-1,3',3',4a-tetramethyl-6-oxospiro[2,3,4,5,8,8a-hexahydronaphthalene-7,2'-oxirane]-2-yl) 2,3-dimethyloxirane-2-carboxylate
CID 163048713
[(1R,2R,3aS,3bS,4R,5S,5aR,9S,9aS,9bS,11aR)-4,5-diacetyloxy-1,2,5a,11a-tetrahydroxy-3a,6,6,9a-tetramethyl-11-oxo-1,2,3b,4,5,7,8,9,9b,10-decahydronaphtho[1,2-g][1]benzofuran-9-yl] acetate
CID 139041725

Frequently Asked Questions

What is the IUPAC name of [(1R,2S,4S,5R,8R,9S,10R,13R,15R)-2,10,15-trihydroxy-5-methoxycarbonyl-5,9-dimethyl-14-methylidene-8-tetracyclo[11.2.1.01,10.04,9]hexadecanyl] (2S,3S)-2,3-dimethyloxirane-2-carboxylate?
The IUPAC name of [(1R,2S,4S,5R,8R,9S,10R,13R,15R)-2,10,15-trihydroxy-5-methoxycarbonyl-5,9-dimethyl-14-methylidene-8-tetracyclo[11.2.1.01,10.04,9]hexadecanyl] (2S,3S)-2,3-dimethyloxirane-2-carboxylate (CID 162943628) is [(1R,2S,4S,5R,8R,9S,10R,13R,15R)-2,10,15-trihydroxy-5-methoxycarbonyl-5,9-dimethyl-14-methylidene-8-tetracyclo[11.2.1.01,10.04,9]hexadecanyl] (2S,3S)-2,3-dimethyloxirane-2-carboxylate.
What is the SMILES notation for [(1R,2S,4S,5R,8R,9S,10R,13R,15R)-2,10,15-trihydroxy-5-methoxycarbonyl-5,9-dimethyl-14-methylidene-8-tetracyclo[11.2.1.01,10.04,9]hexadecanyl] (2S,3S)-2,3-dimethyloxirane-2-carboxylate?
The canonical SMILES for [(1R,2S,4S,5R,8R,9S,10R,13R,15R)-2,10,15-trihydroxy-5-methoxycarbonyl-5,9-dimethyl-14-methylidene-8-tetracyclo[11.2.1.01,10.04,9]hexadecanyl] (2S,3S)-2,3-dimethyloxirane-2-carboxylate is C=C1[C@@H]2CC[C@@]3(O)[C@]4(C)[C@H](OC(=O)[C@@]5(C)O[C@H]5C)CC[C@@](C)(C(=O)OC)[C@H]4C[C@H](O)[C@]3(C2)[C@@H]1O.
What is the InChIKey of [(1R,2S,4S,5R,8R,9S,10R,13R,15R)-2,10,15-trihydroxy-5-methoxycarbonyl-5,9-dimethyl-14-methylidene-8-tetracyclo[11.2.1.01,10.04,9]hexadecanyl] (2S,3S)-2,3-dimethyloxirane-2-carboxylate?
The InChIKey is FYPUWNFNIBHALG-GJPYWYJTSA-N. The full InChI is InChI=1S/C26H38O8/c1-13-15-7-10-26(31)23(4)16(11-17(27)25(26,12-15)19(13)28)22(3,20(29)32-6)9-8-18(23)33-21(30)24(5)14(2)34-24/h14-19,27-28,31H,1,7-12H2,2-6H3/t14-,15+,16+,17-,18+,19+,22+,23-,24-,25+,26+/m0/s1.
What are the key properties of [(1R,2S,4S,5R,8R,9S,10R,13R,15R)-2,10,15-trihydroxy-5-methoxycarbonyl-5,9-dimethyl-14-methylidene-8-tetracyclo[11.2.1.01,10.04,9]hexadecanyl] (2S,3S)-2,3-dimethyloxirane-2-carboxylate?
[(1R,2S,4S,5R,8R,9S,10R,13R,15R)-2,10,15-trihydroxy-5-methoxycarbonyl-5,9-dimethyl-14-methylidene-8-tetracyclo[11.2.1.01,10.04,9]hexadecanyl] (2S,3S)-2,3-dimethyloxirane-2-carboxylate has a molecular weight of 478.58 g/mol, XLogP of 1.88, 3 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2S,4S,5R,8R,9S,10R,13R,15R)-2,10,15-trihydroxy-5-methoxycarbonyl-5,9-dimethyl-14-methylidene-8-tetracyclo[11.2.1.01,10.04,9]hexadecanyl] (2S,3S)-2,3-dimethyloxirane-2-carboxylate is sourced from PubChem (CID 162943628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).