[(1S,3R,4R,6R,7R,8S,9R,10R,13R,14R,16R)-3,4,6,7,9,14-hexahydroxy-5,5,9,14-tetramethyl-16-tetracyclo[11.2.1.01,10.04,8]hexadecanyl] (2S,3S)-3-hydroxy-2-methylbutanoate

C25H42O9 — CID 11547615

IUPAC[(1S,3R,4R,6R,7R,8S,9R,10R,13R,14R,16R)-3,4,6,7,9,14-hexahydroxy-5,5,9,14-tetramethyl-16-tetracyclo[11.2.1.01,10.04,8]hexadecanyl] (2S,3S)-3-hydroxy-2-methylbutanoate
SMILESC[C@H](O)[C@H](C)C(=O)O[C@@H]1[C@H]2CC[C@H]3[C@@](C)(O)[C@@H]4[C@@H](O)[C@H](O)C(C)(C)[C@@]4(O)[C@H](O)C[C@@]13C[C@@]2(C)O
InChIInChI=1S/C25H42O9/c1-11(12(2)26)20(30)34-19-13-7-8-14-23(6,32)17-16(28)18(29)21(3,4)25(17,33)15(27)9-24(14,19)10-22(13,5)31/h11-19,26-29,31-33H,7-10H2,1-6H3/t11-,12-,13+,14-,15+,16+,17-,18-,19+,22+,23+,24-,25+/m0/s1
InChIKeyYKGHWWGUARTVTE-GWYMWGSYSA-N
MW486.60 g/mol
LogP-0.29
Rot. Bonds3

About [(1S,3R,4R,6R,7R,8S,9R,10R,13R,14R,16R)-3,4,6,7,9,14-hexahydroxy-5,5,9,14-tetramethyl-16-tetracyclo[11.2.1.01,10.04,8]hexadecanyl] (2S,3S)-3-hydroxy-2-methylbutanoate

[(1S,3R,4R,6R,7R,8S,9R,10R,13R,14R,16R)-3,4,6,7,9,14-hexahydroxy-5,5,9,14-tetramethyl-16-tetracyclo[11.2.1.01,10.04,8]hexadecanyl] (2S,3S)-3-hydroxy-2-methylbutanoate (PubChem CID 11547615) has the molecular formula C25H42O9 and a molecular weight of 486.60 g/mol. Its IUPAC name is [(1S,3R,4R,6R,7R,8S,9R,10R,13R,14R,16R)-3,4,6,7,9,14-hexahydroxy-5,5,9,14-tetramethyl-16-tetracyclo[11.2.1.01,10.04,8]hexadecanyl] (2S,3S)-3-hydroxy-2-methylbutanoate.

Molecular Properties

Compound Name[(1S,3R,4R,6R,7R,8S,9R,10R,13R,14R,16R)-3,4,6,7,9,14-hexahydroxy-5,5,9,14-tetramethyl-16-tetracyclo[11.2.1.01,10.04,8]hexadecanyl] (2S,3S)-3-hydroxy-2-methylbutanoate
PubChem CID11547615
Molecular FormulaC25H42O9
Molecular Weight486.60 g/mol
Exact Mass486.28
IUPAC Name[(1S,3R,4R,6R,7R,8S,9R,10R,13R,14R,16R)-3,4,6,7,9,14-hexahydroxy-5,5,9,14-tetramethyl-16-tetracyclo[11.2.1.01,10.04,8]hexadecanyl] (2S,3S)-3-hydroxy-2-methylbutanoate
SMILESC[C@H](O)[C@H](C)C(=O)O[C@@H]1[C@H]2CC[C@H]3[C@@](C)(O)[C@@H]4[C@@H](O)[C@H](O)C(C)(C)[C@@]4(O)[C@H](O)C[C@@]13C[C@@]2(C)O
InChIInChI=1S/C25H42O9/c1-11(12(2)26)20(30)34-19-13-7-8-14-23(6,32)17-16(28)18(29)21(3,4)25(17,33)15(27)9-24(14,19)10-22(13,5)31/h11-19,26-29,31-33H,7-10H2,1-6H3/t11-,12-,13+,14-,15+,16+,17-,18-,19+,22+,23+,24-,25+/m0/s1
InChIKeyYKGHWWGUARTVTE-GWYMWGSYSA-N
XLogP-0.29
TPSA167.91 Ų
H-Bond Donors7
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.60
LogP ≤ 5-0.29
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 109

Analyze [(1S,3R,4R,6R,7R,8S,9R,10R,13R,14R,16R)-3,4,6,7,9,14-hexahydroxy-5,5,9,14-tetramethyl-16-tetracyclo[11.2.1.01,10.04,8]hexadecanyl] (2S,3S)-3-hydroxy-2-methylbutanoate with MolForge

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Related Compounds

(3,4,10,15-tetrahydroxy-5,5,10,15-tetramethyl-7-oxapentacyclo[12.2.1.01,11.04,9.06,8]heptadecan-17-yl) 3-hydroxy-2-methylbutanoate
CID 74399786
(1S,3R,4R,6R,7R,8S,9R,10R,13R,14R)-5,5,9,14-tetramethyltetracyclo[11.2.1.01,10.04,8]hexadecane-3,4,6,7,9,14,16-heptol
CID 23251839
[(1R,3R,4S,6R,8S,9R,10R,11S,14S,15R,17S)-3,4,10,15-tetrahydroxy-5,5,10,15-tetramethyl-7-oxapentacyclo[12.2.1.01,11.04,9.06,8]heptadecan-17-yl] acetate
CID 154497357
[(1S,3R,4R,6R,7R,8S,9R,10R,13R,14R)-4,6,7,9,14,16-hexahydroxy-5,5,9,14-tetramethyl-3-tetracyclo[11.2.1.01,10.04,8]hexadecanyl] acetate
CID 23251836
[(4R,8S,9R,14R)-3,4,6,9,14-pentahydroxy-5,5,9,14-tetramethyl-16-tetracyclo[11.2.1.01,10.04,8]hexadecanyl] acetate
CID 16758011
[(1S,3R,4R,6R,7R,8R,10S,13R,14R,16R)-3,4,6,14-tetrahydroxy-7-methoxy-5,5,14-trimethyl-9-methylidene-16-tetracyclo[11.2.1.01,10.04,8]hexadecanyl] 2-hydroxypropanoate
CID 155519437
[(3R,4R,6S,8S,9R,10R,13S,14R)-3,4,6,9,14-pentahydroxy-5,5,9,14-tetramethyl-16-tetracyclo[11.2.1.01,10.04,8]hexadecanyl] benzoate
CID 3069511
(1S,3R,4R,6R,8S,9S,10R,11S,14R,15R,17R)-5,5,10,15-tetramethyl-7-oxapentacyclo[12.2.1.01,11.04,9.06,8]heptadecane-3,4,10,15,17-pentol
CID 129010919
5,5,9-trimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,8]hexadecane-3,4,6,7,9,16-hexol
CID 74033823
(3R,4R,6S,8S,9R,10R,14R,16R)-5,5,9,14-tetramethyltetracyclo[11.2.1.01,10.04,8]hexadecane-3,4,6,9,14,16-hexol
CID 131635673
(1S,3R,4R,6S,8S,9S,10R,13R,14R,16R)-5,5,9,14-tetramethyltetracyclo[11.2.1.01,10.04,8]hexadecane-3,4,6,9,14,16-hexol
CID 10832965
(3,4,10,15-tetrahydroxy-5,5,10,15-tetramethyl-7-oxapentacyclo[12.2.1.01,11.04,9.06,8]heptadecan-2-yl) acetate
CID 74053734

Frequently Asked Questions

What is the IUPAC name of [(1S,3R,4R,6R,7R,8S,9R,10R,13R,14R,16R)-3,4,6,7,9,14-hexahydroxy-5,5,9,14-tetramethyl-16-tetracyclo[11.2.1.01,10.04,8]hexadecanyl] (2S,3S)-3-hydroxy-2-methylbutanoate?
The IUPAC name of [(1S,3R,4R,6R,7R,8S,9R,10R,13R,14R,16R)-3,4,6,7,9,14-hexahydroxy-5,5,9,14-tetramethyl-16-tetracyclo[11.2.1.01,10.04,8]hexadecanyl] (2S,3S)-3-hydroxy-2-methylbutanoate (CID 11547615) is [(1S,3R,4R,6R,7R,8S,9R,10R,13R,14R,16R)-3,4,6,7,9,14-hexahydroxy-5,5,9,14-tetramethyl-16-tetracyclo[11.2.1.01,10.04,8]hexadecanyl] (2S,3S)-3-hydroxy-2-methylbutanoate.
What is the SMILES notation for [(1S,3R,4R,6R,7R,8S,9R,10R,13R,14R,16R)-3,4,6,7,9,14-hexahydroxy-5,5,9,14-tetramethyl-16-tetracyclo[11.2.1.01,10.04,8]hexadecanyl] (2S,3S)-3-hydroxy-2-methylbutanoate?
The canonical SMILES for [(1S,3R,4R,6R,7R,8S,9R,10R,13R,14R,16R)-3,4,6,7,9,14-hexahydroxy-5,5,9,14-tetramethyl-16-tetracyclo[11.2.1.01,10.04,8]hexadecanyl] (2S,3S)-3-hydroxy-2-methylbutanoate is C[C@H](O)[C@H](C)C(=O)O[C@@H]1[C@H]2CC[C@H]3[C@@](C)(O)[C@@H]4[C@@H](O)[C@H](O)C(C)(C)[C@@]4(O)[C@H](O)C[C@@]13C[C@@]2(C)O.
What is the InChIKey of [(1S,3R,4R,6R,7R,8S,9R,10R,13R,14R,16R)-3,4,6,7,9,14-hexahydroxy-5,5,9,14-tetramethyl-16-tetracyclo[11.2.1.01,10.04,8]hexadecanyl] (2S,3S)-3-hydroxy-2-methylbutanoate?
The InChIKey is YKGHWWGUARTVTE-GWYMWGSYSA-N. The full InChI is InChI=1S/C25H42O9/c1-11(12(2)26)20(30)34-19-13-7-8-14-23(6,32)17-16(28)18(29)21(3,4)25(17,33)15(27)9-24(14,19)10-22(13,5)31/h11-19,26-29,31-33H,7-10H2,1-6H3/t11-,12-,13+,14-,15+,16+,17-,18-,19+,22+,23+,24-,25+/m0/s1.
What are the key properties of [(1S,3R,4R,6R,7R,8S,9R,10R,13R,14R,16R)-3,4,6,7,9,14-hexahydroxy-5,5,9,14-tetramethyl-16-tetracyclo[11.2.1.01,10.04,8]hexadecanyl] (2S,3S)-3-hydroxy-2-methylbutanoate?
[(1S,3R,4R,6R,7R,8S,9R,10R,13R,14R,16R)-3,4,6,7,9,14-hexahydroxy-5,5,9,14-tetramethyl-16-tetracyclo[11.2.1.01,10.04,8]hexadecanyl] (2S,3S)-3-hydroxy-2-methylbutanoate has a molecular weight of 486.60 g/mol, XLogP of -0.29, 3 rotatable bonds, 7 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,3R,4R,6R,7R,8S,9R,10R,13R,14R,16R)-3,4,6,7,9,14-hexahydroxy-5,5,9,14-tetramethyl-16-tetracyclo[11.2.1.01,10.04,8]hexadecanyl] (2S,3S)-3-hydroxy-2-methylbutanoate is sourced from PubChem (CID 11547615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).