(2S,3R,4S,5R)-2-[[(1R,4R,5R,6R,10R,11R,12R,16R,18S,21R)-8-[(1R)-1,2-dihydroxy-2-methylpropyl]-10,11-dihydroxy-4,6,12,17,17-pentamethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docos-13-en-18-yl]oxy]oxane-3,4,5-triol

C35H56O10 — CID 171336765

IUPAC(2S,3R,4S,5R)-2-[[(1R,4R,5R,6R,10R,11R,12R,16R,18S,21R)-8-[(1R)-1,2-dihydroxy-2-methylpropyl]-10,11-dihydroxy-4,6,12,17,17-pentamethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docos-13-en-18-yl]oxy]oxane-3,4,5-triol
SMILESC[C@@H]1CC([C@@H](O)C(C)(C)O)O[C@]2(O)[C@H]1[C@@]1(C)CC[C@@]34C[C@@]35CC[C@H](O[C@@H]3OC[C@@H](O)[C@H](O)[C@H]3O)C(C)(C)[C@@H]5CC=C4[C@]1(C)[C@H]2O
InChIInChI=1S/C35H56O10/c1-17-14-19(26(39)30(4,5)41)45-35(42)25(17)31(6)12-13-34-16-33(34)11-10-22(44-27-24(38)23(37)18(36)15-43-27)29(2,3)20(33)8-9-21(34)32(31,7)28(35)40/h9,17-20,22-28,36-42H,8,10-16H2,1-7H3/t17-,18-,19?,20+,22+,23+,24-,25-,26-,27+,28-,31-,32-,33-,34+,35-/m1/s1
InChIKeyXTASMTJQVSFKKE-WCYJFGGGSA-N
MW636.82 g/mol
LogP2.00
Rot. Bonds4

About (2S,3R,4S,5R)-2-[[(1R,4R,5R,6R,10R,11R,12R,16R,18S,21R)-8-[(1R)-1,2-dihydroxy-2-methylpropyl]-10,11-dihydroxy-4,6,12,17,17-pentamethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docos-13-en-18-yl]oxy]oxane-3,4,5-triol

(2S,3R,4S,5R)-2-[[(1R,4R,5R,6R,10R,11R,12R,16R,18S,21R)-8-[(1R)-1,2-dihydroxy-2-methylpropyl]-10,11-dihydroxy-4,6,12,17,17-pentamethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docos-13-en-18-yl]oxy]oxane-3,4,5-triol (PubChem CID 171336765) has the molecular formula C35H56O10 and a molecular weight of 636.82 g/mol. Its IUPAC name is (2S,3R,4S,5R)-2-[[(1R,4R,5R,6R,10R,11R,12R,16R,18S,21R)-8-[(1R)-1,2-dihydroxy-2-methylpropyl]-10,11-dihydroxy-4,6,12,17,17-pentamethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docos-13-en-18-yl]oxy]oxane-3,4,5-triol.

Molecular Properties

Compound Name(2S,3R,4S,5R)-2-[[(1R,4R,5R,6R,10R,11R,12R,16R,18S,21R)-8-[(1R)-1,2-dihydroxy-2-methylpropyl]-10,11-dihydroxy-4,6,12,17,17-pentamethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docos-13-en-18-yl]oxy]oxane-3,4,5-triol
PubChem CID171336765
Molecular FormulaC35H56O10
Molecular Weight636.82 g/mol
Exact Mass636.39
IUPAC Name(2S,3R,4S,5R)-2-[[(1R,4R,5R,6R,10R,11R,12R,16R,18S,21R)-8-[(1R)-1,2-dihydroxy-2-methylpropyl]-10,11-dihydroxy-4,6,12,17,17-pentamethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docos-13-en-18-yl]oxy]oxane-3,4,5-triol
SMILESC[C@@H]1CC([C@@H](O)C(C)(C)O)O[C@]2(O)[C@H]1[C@@]1(C)CC[C@@]34C[C@@]35CC[C@H](O[C@@H]3OC[C@@H](O)[C@H](O)[C@H]3O)C(C)(C)[C@@H]5CC=C4[C@]1(C)[C@H]2O
InChIInChI=1S/C35H56O10/c1-17-14-19(26(39)30(4,5)41)45-35(42)25(17)31(6)12-13-34-16-33(34)11-10-22(44-27-24(38)23(37)18(36)15-43-27)29(2,3)20(33)8-9-21(34)32(31,7)28(35)40/h9,17-20,22-28,36-42H,8,10-16H2,1-7H3/t17-,18-,19?,20+,22+,23+,24-,25-,26-,27+,28-,31-,32-,33-,34+,35-/m1/s1
InChIKeyXTASMTJQVSFKKE-WCYJFGGGSA-N
XLogP2.00
TPSA169.30 Ų
H-Bond Donors7
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500636.82
LogP ≤ 52.00
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze (2S,3R,4S,5R)-2-[[(1R,4R,5R,6R,10R,11R,12R,16R,18S,21R)-8-[(1R)-1,2-dihydroxy-2-methylpropyl]-10,11-dihydroxy-4,6,12,17,17-pentamethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docos-13-en-18-yl]oxy]oxane-3,4,5-triol with MolForge

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Related Compounds

[(1S)-1-[(1R,4R,5R,6R,8R,10R,11R,12R,18S,21R)-10,11-dihydroxy-4,6,12,17,17-pentamethyl-18-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docos-13-en-8-yl]-2-hydroxy-2-methylpropyl] acetate
CID 10484676
[(1S)-1-[(1R,4R,5R,6R,8R,10R,11R,12R,18S,21R)-10,11-dihydroxy-4,6,12,17,17-pentamethyl-18-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docos-13-en-8-yl]-2-methoxy-2-methylpropyl] acetate
CID 10818433
(2S,3R,4S,5S)-2-[[(1S,2R,3R,7S,9S,12R,14R,17R,18R,19R,21R,22S)-2-hydroxy-22-(2-hydroxypropan-2-yl)-3,8,8,17,19-pentamethyl-23,24-dioxaheptacyclo[19.2.1.01,18.03,17.04,14.07,12.012,14]tetracos-4-en-9-yl]oxy]oxane-3,4,5-triol
CID 163186526
(2S,3R,4S,5R)-2-[[(1S,2R,3R,7R,9S,12R,14R,17R,18R,19R,21R,22R)-2-hydroxy-22-(2-hydroxypropan-2-yl)-3,8,8,17,19-pentamethyl-23,24-dioxaheptacyclo[19.2.1.01,18.03,17.04,14.07,12.012,14]tetracos-4-en-9-yl]oxy]oxane-3,4,5-triol
CID 100936506
(2S,3R,4S,5R)-2-[[(1R,2S,3R,7R,9S,12R,14R,17S,18S,19R,21S,22R)-2-hydroxy-22-(2-hydroxypropan-2-yl)-3,8,8,17,19-pentamethyl-23,24-dioxaheptacyclo[19.2.1.01,18.03,17.04,14.07,12.012,14]tetracos-4-en-9-yl]oxy]oxane-3,4,5-triol
CID 162976749
[(1S)-2-hydroxy-2-methyl-1-[(1R,4R,5R,6R,8R,10R,11R,12R,16R,18S,21R)-10,11,18-trihydroxy-4,6,12,17,17-pentamethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docos-13-en-8-yl]propyl] acetate
CID 100936498
2-[(1S,2R,3R,7S,9S,12R,14R,17R,18R,21R,22S)-2-hydroxy-3,8,8,17-tetramethyl-9-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy-23,24-dioxaheptacyclo[19.2.1.01,18.03,17.04,14.07,12.012,14]tetracos-4-en-22-yl]propan-2-yl acetate
CID 162921317
2-[(9S,12R,14R,17R,22S)-2-hydroxy-3,8,8,17-tetramethyl-9-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy-23,24-dioxaheptacyclo[19.2.1.01,18.03,17.04,14.07,12.012,14]tetracos-4-en-22-yl]propan-2-yl acetate
CID 6324872
6-[6-(1,2-dihydroxy-2-methylpropyl)-4-methyl-2-oxooxan-3-yl]-6,7,12,12-tetramethyl-13-(3,4,5-trihydroxyoxan-2-yl)oxytetracyclo[9.4.0.01,3.03,8]pentadecane-7-carbaldehyde
CID 78155990
(2S,3R,4S,5R)-2-[(1S,1'R,2S,4S,4'R,5R,5'S,6'R,10'R,12'R,16'R,18'R,21'R)-2-hydroxy-1,4',6',12',17',17'-hexamethylspiro[3,6-dioxabicyclo[3.1.0]hexane-4,8'-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docos-13-ene]-18'-yl]oxyoxane-3,4,5-triol
CID 124918578
(2S,3R,4S,5S)-2-[(1S,1'R,4S,4'R,5S,5'R,6'R,10'S,12'R,16'R,18'S,21'R)-1,4',6',12',17',17'-hexamethylspiro[3,6-dioxabicyclo[3.1.0]hexane-4,8'-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docos-13-ene]-18'-yl]oxyoxane-3,4,5-triol
CID 122361522
[(1R,3S,6S,8S,12R,13R,15S,16R,17R)-15-[(2S,5R)-5,6-dihydroxy-6-methyl-4-oxoheptan-2-yl]-13-hydroxy-7,7,12,16-tetramethyl-14-oxo-6-[(2R,3S,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxy-17-pentacyclo[9.7.0.01,3.03,8.012,16]octadec-10-enyl] acetate
CID 162908291

Frequently Asked Questions

What is the IUPAC name of (2S,3R,4S,5R)-2-[[(1R,4R,5R,6R,10R,11R,12R,16R,18S,21R)-8-[(1R)-1,2-dihydroxy-2-methylpropyl]-10,11-dihydroxy-4,6,12,17,17-pentamethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docos-13-en-18-yl]oxy]oxane-3,4,5-triol?
The IUPAC name of (2S,3R,4S,5R)-2-[[(1R,4R,5R,6R,10R,11R,12R,16R,18S,21R)-8-[(1R)-1,2-dihydroxy-2-methylpropyl]-10,11-dihydroxy-4,6,12,17,17-pentamethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docos-13-en-18-yl]oxy]oxane-3,4,5-triol (CID 171336765) is (2S,3R,4S,5R)-2-[[(1R,4R,5R,6R,10R,11R,12R,16R,18S,21R)-8-[(1R)-1,2-dihydroxy-2-methylpropyl]-10,11-dihydroxy-4,6,12,17,17-pentamethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docos-13-en-18-yl]oxy]oxane-3,4,5-triol.
What is the SMILES notation for (2S,3R,4S,5R)-2-[[(1R,4R,5R,6R,10R,11R,12R,16R,18S,21R)-8-[(1R)-1,2-dihydroxy-2-methylpropyl]-10,11-dihydroxy-4,6,12,17,17-pentamethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docos-13-en-18-yl]oxy]oxane-3,4,5-triol?
The canonical SMILES for (2S,3R,4S,5R)-2-[[(1R,4R,5R,6R,10R,11R,12R,16R,18S,21R)-8-[(1R)-1,2-dihydroxy-2-methylpropyl]-10,11-dihydroxy-4,6,12,17,17-pentamethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docos-13-en-18-yl]oxy]oxane-3,4,5-triol is C[C@@H]1CC([C@@H](O)C(C)(C)O)O[C@]2(O)[C@H]1[C@@]1(C)CC[C@@]34C[C@@]35CC[C@H](O[C@@H]3OC[C@@H](O)[C@H](O)[C@H]3O)C(C)(C)[C@@H]5CC=C4[C@]1(C)[C@H]2O.
What is the InChIKey of (2S,3R,4S,5R)-2-[[(1R,4R,5R,6R,10R,11R,12R,16R,18S,21R)-8-[(1R)-1,2-dihydroxy-2-methylpropyl]-10,11-dihydroxy-4,6,12,17,17-pentamethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docos-13-en-18-yl]oxy]oxane-3,4,5-triol?
The InChIKey is XTASMTJQVSFKKE-WCYJFGGGSA-N. The full InChI is InChI=1S/C35H56O10/c1-17-14-19(26(39)30(4,5)41)45-35(42)25(17)31(6)12-13-34-16-33(34)11-10-22(44-27-24(38)23(37)18(36)15-43-27)29(2,3)20(33)8-9-21(34)32(31,7)28(35)40/h9,17-20,22-28,36-42H,8,10-16H2,1-7H3/t17-,18-,19?,20+,22+,23+,24-,25-,26-,27+,28-,31-,32-,33-,34+,35-/m1/s1.
What are the key properties of (2S,3R,4S,5R)-2-[[(1R,4R,5R,6R,10R,11R,12R,16R,18S,21R)-8-[(1R)-1,2-dihydroxy-2-methylpropyl]-10,11-dihydroxy-4,6,12,17,17-pentamethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docos-13-en-18-yl]oxy]oxane-3,4,5-triol?
(2S,3R,4S,5R)-2-[[(1R,4R,5R,6R,10R,11R,12R,16R,18S,21R)-8-[(1R)-1,2-dihydroxy-2-methylpropyl]-10,11-dihydroxy-4,6,12,17,17-pentamethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docos-13-en-18-yl]oxy]oxane-3,4,5-triol has a molecular weight of 636.82 g/mol, XLogP of 2.00, 4 rotatable bonds, 7 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,4S,5R)-2-[[(1R,4R,5R,6R,10R,11R,12R,16R,18S,21R)-8-[(1R)-1,2-dihydroxy-2-methylpropyl]-10,11-dihydroxy-4,6,12,17,17-pentamethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docos-13-en-18-yl]oxy]oxane-3,4,5-triol is sourced from PubChem (CID 171336765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).