(2S,3R,4S,5S,6R)-2-[[(1S,4aR,5R,7S)-5-hydroxy-7-methyl-7-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4a,5,6,7a-tetrahydro-1H-cyclopenta[c]pyran-1-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol

C21H34O14 — CID 171319211

IUPAC(2S,3R,4S,5S,6R)-2-[[(1S,4aR,5R,7S)-5-hydroxy-7-methyl-7-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4a,5,6,7a-tetrahydro-1H-cyclopenta[c]pyran-1-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
SMILESC[C@]1(O[C@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)C[C@@H](O)[C@@H]2C=COC(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)C21
InChIInChI=1S/C21H34O14/c1-21(35-20-17(30)15(28)13(26)10(6-23)33-20)4-8(24)7-2-3-31-18(11(7)21)34-19-16(29)14(27)12(25)9(5-22)32-19/h2-3,7-20,22-30H,4-6H2,1H3/t7-,8+,9+,10+,11?,12+,13-,14-,15-,16+,17+,18?,19-,20+,21-/m0/s1
InChIKeyMITBZAODGSBUIS-HAKBRWIUSA-N
MW510.49 g/mol
LogP-4.75
Rot. Bonds6

About (2S,3R,4S,5S,6R)-2-[[(1S,4aR,5R,7S)-5-hydroxy-7-methyl-7-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4a,5,6,7a-tetrahydro-1H-cyclopenta[c]pyran-1-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol

(2S,3R,4S,5S,6R)-2-[[(1S,4aR,5R,7S)-5-hydroxy-7-methyl-7-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4a,5,6,7a-tetrahydro-1H-cyclopenta[c]pyran-1-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol (PubChem CID 171319211) has the molecular formula C21H34O14 and a molecular weight of 510.49 g/mol. Its IUPAC name is (2S,3R,4S,5S,6R)-2-[[(1S,4aR,5R,7S)-5-hydroxy-7-methyl-7-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4a,5,6,7a-tetrahydro-1H-cyclopenta[c]pyran-1-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol.

Molecular Properties

Compound Name(2S,3R,4S,5S,6R)-2-[[(1S,4aR,5R,7S)-5-hydroxy-7-methyl-7-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4a,5,6,7a-tetrahydro-1H-cyclopenta[c]pyran-1-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
PubChem CID171319211
Molecular FormulaC21H34O14
Molecular Weight510.49 g/mol
Exact Mass510.19
IUPAC Name(2S,3R,4S,5S,6R)-2-[[(1S,4aR,5R,7S)-5-hydroxy-7-methyl-7-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4a,5,6,7a-tetrahydro-1H-cyclopenta[c]pyran-1-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
SMILESC[C@]1(O[C@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)C[C@@H](O)[C@@H]2C=COC(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)C21
InChIInChI=1S/C21H34O14/c1-21(35-20-17(30)15(28)13(26)10(6-23)33-20)4-8(24)7-2-3-31-18(11(7)21)34-19-16(29)14(27)12(25)9(5-22)32-19/h2-3,7-20,22-30H,4-6H2,1H3/t7-,8+,9+,10+,11?,12+,13-,14-,15-,16+,17+,18?,19-,20+,21-/m0/s1
InChIKeyMITBZAODGSBUIS-HAKBRWIUSA-N
XLogP-4.75
TPSA228.22 Ų
H-Bond Donors9
H-Bond Acceptors14
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500510.49
LogP ≤ 5-4.75
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1014

Analyze (2S,3R,4S,5S,6R)-2-[[(1S,4aR,5R,7S)-5-hydroxy-7-methyl-7-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4a,5,6,7a-tetrahydro-1H-cyclopenta[c]pyran-1-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol with MolForge

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Related Compounds

[(1S,4aR,5S,7S,7aS)-5-hydroxy-7-methyl-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4a,5,6,7a-tetrahydro-1H-cyclopenta[c]pyran-7-yl] acetate
CID 14355414
(2R,3R,4S,5S,6R)-2-[[(1S,4aR,5S,7S,7aS)-5,7-dihydroxy-7-methyl-4a,5,6,7a-tetrahydro-1H-cyclopenta[c]pyran-1-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 163003813
(2R,3S,4R,5R,6S)-2-[[(1R,4aS,5S,7R,7aR)-5,7-dihydroxy-7-methyl-4a,5,6,7a-tetrahydro-1H-cyclopenta[c]pyran-1-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 154831965
(2S,3R,4S,5R,6S)-2-[[(1S,4aR,5R,7S,7aS)-7-hydroxy-7-methyl-1-[(2R,3R,4S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4a,5,6,7a-tetrahydro-1H-cyclopenta[c]pyran-5-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 163098428
[5-hydroxy-7-methyl-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4a,5,6,7a-tetrahydro-1H-cyclopenta[c]pyran-7-yl] (E)-3-phenylprop-2-enoate
CID 23815413
(1S,4aR,5S,6S,7S,7aS)-7-(hydroxymethyl)-1-[(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4a,5,6,7a-tetrahydro-1H-cyclopenta[c]pyran-5,6,7-triol
CID 162909842
(2R,3S,4R,5R,6S)-2-[[(1S,2S,4S,5R,6S,10S)-5-hydroxy-2-(hydroxymethyl)-3,9-dioxatricyclo[4.4.0.02,4]dec-7-en-10-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 124833177
2-[[(1S,2S,4S,5S,6R)-5-hydroxy-2-(hydroxymethyl)-3,9-dioxatricyclo[4.4.0.02,4]dec-7-en-10-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 24728702
(3R,4S,5S,6R)-2-[[(1S,2S,4S,5S,6R,10S)-5-hydroxy-2-(hydroxymethyl)-3,9-dioxatricyclo[4.4.0.02,4]dec-7-en-10-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 24721256
(2S,3R,4S,5S,6R)-2-[[(1R,2R,4S,5S,6R,10S)-2,5-dihydroxy-3,9-dioxatricyclo[4.4.0.02,4]dec-7-en-10-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 88590582
(2S,3R,4S,5S,6R)-2-[[(1S,4aR,5R,7aR)-5-hydroxy-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-1-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 163022023
[7-methyl-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4a,5,6,7a-tetrahydro-1H-cyclopenta[c]pyran-7-yl] acetate
CID 75148164

Frequently Asked Questions

What is the IUPAC name of (2S,3R,4S,5S,6R)-2-[[(1S,4aR,5R,7S)-5-hydroxy-7-methyl-7-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4a,5,6,7a-tetrahydro-1H-cyclopenta[c]pyran-1-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol?
The IUPAC name of (2S,3R,4S,5S,6R)-2-[[(1S,4aR,5R,7S)-5-hydroxy-7-methyl-7-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4a,5,6,7a-tetrahydro-1H-cyclopenta[c]pyran-1-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol (CID 171319211) is (2S,3R,4S,5S,6R)-2-[[(1S,4aR,5R,7S)-5-hydroxy-7-methyl-7-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4a,5,6,7a-tetrahydro-1H-cyclopenta[c]pyran-1-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol.
What is the SMILES notation for (2S,3R,4S,5S,6R)-2-[[(1S,4aR,5R,7S)-5-hydroxy-7-methyl-7-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4a,5,6,7a-tetrahydro-1H-cyclopenta[c]pyran-1-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol?
The canonical SMILES for (2S,3R,4S,5S,6R)-2-[[(1S,4aR,5R,7S)-5-hydroxy-7-methyl-7-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4a,5,6,7a-tetrahydro-1H-cyclopenta[c]pyran-1-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol is C[C@]1(O[C@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)C[C@@H](O)[C@@H]2C=COC(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)C21.
What is the InChIKey of (2S,3R,4S,5S,6R)-2-[[(1S,4aR,5R,7S)-5-hydroxy-7-methyl-7-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4a,5,6,7a-tetrahydro-1H-cyclopenta[c]pyran-1-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol?
The InChIKey is MITBZAODGSBUIS-HAKBRWIUSA-N. The full InChI is InChI=1S/C21H34O14/c1-21(35-20-17(30)15(28)13(26)10(6-23)33-20)4-8(24)7-2-3-31-18(11(7)21)34-19-16(29)14(27)12(25)9(5-22)32-19/h2-3,7-20,22-30H,4-6H2,1H3/t7-,8+,9+,10+,11?,12+,13-,14-,15-,16+,17+,18?,19-,20+,21-/m0/s1.
What are the key properties of (2S,3R,4S,5S,6R)-2-[[(1S,4aR,5R,7S)-5-hydroxy-7-methyl-7-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4a,5,6,7a-tetrahydro-1H-cyclopenta[c]pyran-1-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol?
(2S,3R,4S,5S,6R)-2-[[(1S,4aR,5R,7S)-5-hydroxy-7-methyl-7-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4a,5,6,7a-tetrahydro-1H-cyclopenta[c]pyran-1-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol has a molecular weight of 510.49 g/mol, XLogP of -4.75, 6 rotatable bonds, 9 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,4S,5S,6R)-2-[[(1S,4aR,5R,7S)-5-hydroxy-7-methyl-7-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4a,5,6,7a-tetrahydro-1H-cyclopenta[c]pyran-1-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol is sourced from PubChem (CID 171319211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).