[(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

C28H40O9 — CID 162953447

IUPAC[(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
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](OC(C)=O)[C@]3(C2)[C@@H]1O
InChIInChI=1S/C28H40O9/c1-14-17-8-11-28(33)25(5)18(12-20(35-16(3)29)27(28,13-17)21(14)30)24(4,22(31)34-7)10-9-19(25)36-23(32)26(6)15(2)37-26/h15,17-21,30,33H,1,8-13H2,2-7H3/t15-,17-,18-,19-,20+,21-,24-,25+,26+,27-,28-/m1/s1
InChIKeyKPGFVOBXYZSMFF-VRWOZRENSA-N
MW520.62 g/mol
LogP2.45
Rot. Bonds4

About [(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

[(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 (PubChem CID 162953447) has the molecular formula C28H40O9 and a molecular weight of 520.62 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID162953447
Molecular FormulaC28H40O9
Molecular Weight520.62 g/mol
Exact Mass520.27
IUPAC Name[(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
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](OC(C)=O)[C@]3(C2)[C@@H]1O
InChIInChI=1S/C28H40O9/c1-14-17-8-11-28(33)25(5)18(12-20(35-16(3)29)27(28,13-17)21(14)30)24(4,22(31)34-7)10-9-19(25)36-23(32)26(6)15(2)37-26/h15,17-21,30,33H,1,8-13H2,2-7H3/t15-,17-,18-,19-,20+,21-,24-,25+,26+,27-,28-/m1/s1
InChIKeyKPGFVOBXYZSMFF-VRWOZRENSA-N
XLogP2.45
TPSA131.89 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.62
LogP ≤ 52.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze [(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 with MolForge

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Related Compounds

[(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
[(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
[(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
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
[(1R,2S,3aS,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 171319911
[(1R,2S,6S,9S,11S,13R)-1,5,9-trimethyl-14-methylidene-15-oxo-10,16,19-trioxatetracyclo[11.3.2.12,5.09,11]nonadecan-6-yl] acetate
CID 171119680
[(1R,3S,4R,7R,8R,11R,12R)-3-acetyloxy-8-hydroxy-4,8,12-trimethyl-15-methylidene-14-oxo-13,18-dioxatricyclo[10.3.2.14,7]octadecan-11-yl] acetate
CID 163057115
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,4aR,5S,6R,6aR,9S,10aR,11aS,11bS)-5-acetyloxy-4a,6-dihydroxy-9,10a-dimethoxy-4,4,11b-trimethyl-7-methylidene-2,3,5,6,6a,9,11,11a-octahydro-1H-naphtho[2,1-f][1]benzofuran-1-yl] acetate
CID 163076470
[(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
(5,6-diacetyloxy-4a,7-dihydroxy-9,10a-dimethoxy-4,4,7,11b-tetramethyl-2,3,5,6,6a,9,11,11a-octahydro-1H-naphtho[2,1-f][1]benzofuran-1-yl) acetate
CID 162863416

Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 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](OC(C)=O)[C@]3(C2)[C@@H]1O.
What is the InChIKey of [(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?
The InChIKey is KPGFVOBXYZSMFF-VRWOZRENSA-N. The full InChI is InChI=1S/C28H40O9/c1-14-17-8-11-28(33)25(5)18(12-20(35-16(3)29)27(28,13-17)21(14)30)24(4,22(31)34-7)10-9-19(25)36-23(32)26(6)15(2)37-26/h15,17-21,30,33H,1,8-13H2,2-7H3/t15-,17-,18-,19-,20+,21-,24-,25+,26+,27-,28-/m1/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 520.62 g/mol, XLogP of 2.45, 4 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 162953447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).