(2R,3R,4R,5R,6S)-6-[[(1S,2S,3R,4aR,4bR,7R,10aR)-7-ethenyl-2,3-dihydroxy-1,4a,7-trimethyl-3,4,4b,5,6,10a-hexahydro-2H-phenanthren-1-yl]methoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid

C26H38O9 — CID 163047344

IUPAC(2R,3R,4R,5R,6S)-6-[[(1S,2S,3R,4aR,4bR,7R,10aR)-7-ethenyl-2,3-dihydroxy-1,4a,7-trimethyl-3,4,4b,5,6,10a-hexahydro-2H-phenanthren-1-yl]methoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
SMILESC=C[C@]1(C)C=C2C=C[C@@H]3[C@](C)(C[C@@H](O)[C@@H](O)[C@]3(C)CO[C@H]3O[C@@H](C(=O)O)[C@H](O)[C@@H](O)[C@H]3O)[C@H]2CC1
InChIInChI=1S/C26H38O9/c1-5-24(2)9-8-14-13(10-24)6-7-16-25(14,3)11-15(27)21(31)26(16,4)12-34-23-19(30)17(28)18(29)20(35-23)22(32)33/h5-7,10,14-21,23,27-31H,1,8-9,11-12H2,2-4H3,(H,32,33)/t14-,15+,16+,17+,18+,19+,20+,21+,23-,24-,25+,26+/m0/s1
InChIKeyDWAYJEOEXYXHTI-JKJOXQBLSA-N
MW494.58 g/mol
LogP0.75
Rot. Bonds5

About (2R,3R,4R,5R,6S)-6-[[(1S,2S,3R,4aR,4bR,7R,10aR)-7-ethenyl-2,3-dihydroxy-1,4a,7-trimethyl-3,4,4b,5,6,10a-hexahydro-2H-phenanthren-1-yl]methoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid

(2R,3R,4R,5R,6S)-6-[[(1S,2S,3R,4aR,4bR,7R,10aR)-7-ethenyl-2,3-dihydroxy-1,4a,7-trimethyl-3,4,4b,5,6,10a-hexahydro-2H-phenanthren-1-yl]methoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid (PubChem CID 163047344) has the molecular formula C26H38O9 and a molecular weight of 494.58 g/mol. Its IUPAC name is (2R,3R,4R,5R,6S)-6-[[(1S,2S,3R,4aR,4bR,7R,10aR)-7-ethenyl-2,3-dihydroxy-1,4a,7-trimethyl-3,4,4b,5,6,10a-hexahydro-2H-phenanthren-1-yl]methoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid.

Molecular Properties

Compound Name(2R,3R,4R,5R,6S)-6-[[(1S,2S,3R,4aR,4bR,7R,10aR)-7-ethenyl-2,3-dihydroxy-1,4a,7-trimethyl-3,4,4b,5,6,10a-hexahydro-2H-phenanthren-1-yl]methoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
PubChem CID163047344
Molecular FormulaC26H38O9
Molecular Weight494.58 g/mol
Exact Mass494.25
IUPAC Name(2R,3R,4R,5R,6S)-6-[[(1S,2S,3R,4aR,4bR,7R,10aR)-7-ethenyl-2,3-dihydroxy-1,4a,7-trimethyl-3,4,4b,5,6,10a-hexahydro-2H-phenanthren-1-yl]methoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
SMILESC=C[C@]1(C)C=C2C=C[C@@H]3[C@](C)(C[C@@H](O)[C@@H](O)[C@]3(C)CO[C@H]3O[C@@H](C(=O)O)[C@H](O)[C@@H](O)[C@H]3O)[C@H]2CC1
InChIInChI=1S/C26H38O9/c1-5-24(2)9-8-14-13(10-24)6-7-16-25(14,3)11-15(27)21(31)26(16,4)12-34-23-19(30)17(28)18(29)20(35-23)22(32)33/h5-7,10,14-21,23,27-31H,1,8-9,11-12H2,2-4H3,(H,32,33)/t14-,15+,16+,17+,18+,19+,20+,21+,23-,24-,25+,26+/m0/s1
InChIKeyDWAYJEOEXYXHTI-JKJOXQBLSA-N
XLogP0.75
TPSA156.91 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.58
LogP ≤ 50.75
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (2R,3R,4R,5R,6S)-6-[[(1S,2S,3R,4aR,4bR,7R,10aR)-7-ethenyl-2,3-dihydroxy-1,4a,7-trimethyl-3,4,4b,5,6,10a-hexahydro-2H-phenanthren-1-yl]methoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid with MolForge

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Related Compounds

2-[[6-[[7-ethenyl-3-hydroxy-1-(hydroxymethyl)-1,4a,7-trimethyl-3,4,4b,5,6,10a-hexahydro-2H-phenanthren-2-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 163116350
(1R,4aR,4bR,7R,10aR)-7-ethenyl-1,4a,7-trimethyl-3,4,4b,5,6,10a-hexahydro-2H-phenanthrene-1-carboxylic acid
CID 101027922
methyl (2S,3S,4R,5S,6R)-6-[[(1S,2R,3R,4aR,7S,10aR)-7-ethenyl-2,3-dihydroxy-1,4a,7-trimethyl-3,4,4b,5,6,8,10,10a-octahydro-2H-phenanthren-1-yl]methoxy]-3,4,5-trihydroxyoxane-2-carboxylate
CID 146683085
6-[[7-(2-chloro-1-hydroxyethyl)-2,3-dihydroxy-1,4a,7-trimethyl-3,4,4b,5,6,8,10,10a-octahydro-2H-phenanthren-1-yl]methoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 163064801
6-[(7-ethenyl-2,3-dihydroxy-1,4a,7-trimethyl-9-oxo-2,3,4,5,6,8,10,10a-octahydrophenanthren-1-yl)methoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 163121544
butyl (2S,3S,4R,5S,6R)-6-[[(1S,2R,3R,4aR,4bS,7S,10aR)-7-ethenyl-2,3-dihydroxy-1,4a,7-trimethyl-3,4,4b,5,6,8,10,10a-octahydro-2H-phenanthren-1-yl]methoxy]-3,4,5-trihydroxyoxane-2-carboxylate
CID 163173820
(2R,3R,4aR,4bS,7R,10aR)-7-ethenyl-1,1-bis(hydroxymethyl)-4a,7-dimethyl-3,4,4b,5,6,9,10,10a-octahydro-2H-phenanthrene-2,3-diol
CID 101289581
(2S,3S,4S,5R,6R)-6-[[(1R,2R,3S,7R,9R,10R,12S)-3,10-dihydroxy-1,5-dimethyl-4-oxospiro[8-oxatricyclo[7.2.1.02,7]dodec-5-ene-12,2'-oxirane]-2-yl]methoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 102202102
(3S,5S,6S)-6-ethoxy-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 163770117
(2S,3S,4S,5R,6R)-6-[(2R,3R,4S,5S,6S)-2-[[(3S,4aR,6aR,6bS,8aS,10R,11S,14aR,14bS)-11-carboxy-10-hydroxy-4,4,6a,6b,8a,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,14a-dodecahydropicen-3-yl]oxy]-6-carboxy-4,5-dihydroxyoxan-3-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 177492232
(2R,3R,4R,5S,6S)-3,4,5-trihydroxy-6-pentan-3-yloxyoxane-2-carboxylic acid
CID 170209447
(2S,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[2-[(8S,9S,10R,11S,13S,14S,17S)-11-hydroxy-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethoxy]oxane-2-carboxylic acid
CID 101482519

Frequently Asked Questions

What is the IUPAC name of (2R,3R,4R,5R,6S)-6-[[(1S,2S,3R,4aR,4bR,7R,10aR)-7-ethenyl-2,3-dihydroxy-1,4a,7-trimethyl-3,4,4b,5,6,10a-hexahydro-2H-phenanthren-1-yl]methoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid?
The IUPAC name of (2R,3R,4R,5R,6S)-6-[[(1S,2S,3R,4aR,4bR,7R,10aR)-7-ethenyl-2,3-dihydroxy-1,4a,7-trimethyl-3,4,4b,5,6,10a-hexahydro-2H-phenanthren-1-yl]methoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid (CID 163047344) is (2R,3R,4R,5R,6S)-6-[[(1S,2S,3R,4aR,4bR,7R,10aR)-7-ethenyl-2,3-dihydroxy-1,4a,7-trimethyl-3,4,4b,5,6,10a-hexahydro-2H-phenanthren-1-yl]methoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid.
What is the SMILES notation for (2R,3R,4R,5R,6S)-6-[[(1S,2S,3R,4aR,4bR,7R,10aR)-7-ethenyl-2,3-dihydroxy-1,4a,7-trimethyl-3,4,4b,5,6,10a-hexahydro-2H-phenanthren-1-yl]methoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid?
The canonical SMILES for (2R,3R,4R,5R,6S)-6-[[(1S,2S,3R,4aR,4bR,7R,10aR)-7-ethenyl-2,3-dihydroxy-1,4a,7-trimethyl-3,4,4b,5,6,10a-hexahydro-2H-phenanthren-1-yl]methoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid is C=C[C@]1(C)C=C2C=C[C@@H]3[C@](C)(C[C@@H](O)[C@@H](O)[C@]3(C)CO[C@H]3O[C@@H](C(=O)O)[C@H](O)[C@@H](O)[C@H]3O)[C@H]2CC1.
What is the InChIKey of (2R,3R,4R,5R,6S)-6-[[(1S,2S,3R,4aR,4bR,7R,10aR)-7-ethenyl-2,3-dihydroxy-1,4a,7-trimethyl-3,4,4b,5,6,10a-hexahydro-2H-phenanthren-1-yl]methoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid?
The InChIKey is DWAYJEOEXYXHTI-JKJOXQBLSA-N. The full InChI is InChI=1S/C26H38O9/c1-5-24(2)9-8-14-13(10-24)6-7-16-25(14,3)11-15(27)21(31)26(16,4)12-34-23-19(30)17(28)18(29)20(35-23)22(32)33/h5-7,10,14-21,23,27-31H,1,8-9,11-12H2,2-4H3,(H,32,33)/t14-,15+,16+,17+,18+,19+,20+,21+,23-,24-,25+,26+/m0/s1.
What are the key properties of (2R,3R,4R,5R,6S)-6-[[(1S,2S,3R,4aR,4bR,7R,10aR)-7-ethenyl-2,3-dihydroxy-1,4a,7-trimethyl-3,4,4b,5,6,10a-hexahydro-2H-phenanthren-1-yl]methoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid?
(2R,3R,4R,5R,6S)-6-[[(1S,2S,3R,4aR,4bR,7R,10aR)-7-ethenyl-2,3-dihydroxy-1,4a,7-trimethyl-3,4,4b,5,6,10a-hexahydro-2H-phenanthren-1-yl]methoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid has a molecular weight of 494.58 g/mol, XLogP of 0.75, 5 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4R,5R,6S)-6-[[(1S,2S,3R,4aR,4bR,7R,10aR)-7-ethenyl-2,3-dihydroxy-1,4a,7-trimethyl-3,4,4b,5,6,10a-hexahydro-2H-phenanthren-1-yl]methoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid is sourced from PubChem (CID 163047344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).