(2S,3R,4S,5R)-2-[(1R,1'S,2S,4R,4'R,5S,5'R,6'R,10'S,12'S,13'S,15'S,16'R,18'S,21'R)-2,15'-dihydroxy-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]docosane]-18'-yl]oxyoxane-3,4,5-triol

C35H54O10 — CID 25111819

IUPAC(2S,3R,4S,5R)-2-[(1R,1'S,2S,4R,4'R,5S,5'R,6'R,10'S,12'S,13'S,15'S,16'R,18'S,21'R)-2,15'-dihydroxy-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]docosane]-18'-yl]oxyoxane-3,4,5-triol
SMILESC[C@@H]1C[C@@]2(O[C@H]3C[C@@]4(C)[C@@H]5C[C@H](O)[C@H]6C(C)(C)[C@@H](O[C@@H]7OC[C@@H](O)[C@H](O)[C@H]7O)CC[C@@]67C[C@@]57CC[C@]4(C)[C@@H]13)O[C@H](O)[C@]1(C)O[C@H]21
InChIInChI=1S/C35H54O10/c1-16-12-35(27-32(6,44-27)28(40)45-35)43-19-13-31(5)20-11-17(36)25-29(2,3)21(42-26-24(39)23(38)18(37)14-41-26)7-8-34(25)15-33(20,34)10-9-30(31,4)22(16)19/h16-28,36-40H,7-15H2,1-6H3/t16-,17+,18-,19+,20+,21+,22+,23+,24-,25+,26+,27+,28+,30-,31+,32-,33+,34-,35-/m1/s1
InChIKeyIKKSSGUVWBJWLZ-FOIFAOTOSA-N
MW634.81 g/mol
LogP2.46
Rot. Bonds2

About (2S,3R,4S,5R)-2-[(1R,1'S,2S,4R,4'R,5S,5'R,6'R,10'S,12'S,13'S,15'S,16'R,18'S,21'R)-2,15'-dihydroxy-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]docosane]-18'-yl]oxyoxane-3,4,5-triol

(2S,3R,4S,5R)-2-[(1R,1'S,2S,4R,4'R,5S,5'R,6'R,10'S,12'S,13'S,15'S,16'R,18'S,21'R)-2,15'-dihydroxy-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]docosane]-18'-yl]oxyoxane-3,4,5-triol (PubChem CID 25111819) has the molecular formula C35H54O10 and a molecular weight of 634.81 g/mol. Its IUPAC name is (2S,3R,4S,5R)-2-[(1R,1'S,2S,4R,4'R,5S,5'R,6'R,10'S,12'S,13'S,15'S,16'R,18'S,21'R)-2,15'-dihydroxy-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]docosane]-18'-yl]oxyoxane-3,4,5-triol.

Molecular Properties

Compound Name(2S,3R,4S,5R)-2-[(1R,1'S,2S,4R,4'R,5S,5'R,6'R,10'S,12'S,13'S,15'S,16'R,18'S,21'R)-2,15'-dihydroxy-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]docosane]-18'-yl]oxyoxane-3,4,5-triol
PubChem CID25111819
Molecular FormulaC35H54O10
Molecular Weight634.81 g/mol
Exact Mass634.37
IUPAC Name(2S,3R,4S,5R)-2-[(1R,1'S,2S,4R,4'R,5S,5'R,6'R,10'S,12'S,13'S,15'S,16'R,18'S,21'R)-2,15'-dihydroxy-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]docosane]-18'-yl]oxyoxane-3,4,5-triol
SMILESC[C@@H]1C[C@@]2(O[C@H]3C[C@@]4(C)[C@@H]5C[C@H](O)[C@H]6C(C)(C)[C@@H](O[C@@H]7OC[C@@H](O)[C@H](O)[C@H]7O)CC[C@@]67C[C@@]57CC[C@]4(C)[C@@H]13)O[C@H](O)[C@]1(C)O[C@H]21
InChIInChI=1S/C35H54O10/c1-16-12-35(27-32(6,44-27)28(40)45-35)43-19-13-31(5)20-11-17(36)25-29(2,3)21(42-26-24(39)23(38)18(37)14-41-26)7-8-34(25)15-33(20,34)10-9-30(31,4)22(16)19/h16-28,36-40H,7-15H2,1-6H3/t16-,17+,18-,19+,20+,21+,22+,23+,24-,25+,26+,27+,28+,30-,31+,32-,33+,34-,35-/m1/s1
InChIKeyIKKSSGUVWBJWLZ-FOIFAOTOSA-N
XLogP2.46
TPSA150.60 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds2
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500634.81
LogP ≤ 52.46
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'saponine_derivative', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze (2S,3R,4S,5R)-2-[(1R,1'S,2S,4R,4'R,5S,5'R,6'R,10'S,12'S,13'S,15'S,16'R,18'S,21'R)-2,15'-dihydroxy-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]docosane]-18'-yl]oxyoxane-3,4,5-triol with MolForge

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Related Compounds

(1S,1'R,4R,4'R,5R,5'R,6'R,10'S,12'S,13'S,16'R,18'S,21'R)-2-hydroxy-1,4',6',12',17',17'-hexamethyl-18'-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyspiro[3,6-dioxabicyclo[3.1.0]hexane-4,8'-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosane]-3'-one
CID 171355410
(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,3'R,4'R,5'R,6'R,10'R,12'S,18'S,21'R)-2-hydroxy-1,4',6',12',17',17'-hexamethyl-18'-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyspiro[3,6-dioxabicyclo[3.1.0]hexane-4,8'-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosane]-3'-yl] acetate
CID 91228844
[(1S,1'R,2S,3'R,4R,4'R,5S,5'R,6'R,10'S,12'S,13'S,16'R,18'S,21'R)-2-hydroxy-1,4',6',12',17',17'-hexamethyl-18'-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyspiro[3,6-dioxabicyclo[3.1.0]hexane-4,8'-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosane]-3'-yl] acetate
CID 53325243
[(2S,3'R,5R,5'R,6'R,10'R,13'S,16'R,18'R)-2-hydroxy-1,4',6',12',17',17'-hexamethyl-18'-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyspiro[3,6-dioxabicyclo[3.1.0]hexane-4,8'-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosane]-3'-yl] acetate
CID 134159365
[(1S,1'R,2S,3'R,4R,4'R,5R,5'R,6'R,10'S,12'S,13'S,18'S,21'R)-18'-[(2S,3R,4S,5R)-3-acetyloxy-4,5-dihydroxyoxan-2-yl]oxy-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]docosane]-3'-yl] acetate
CID 10908716
(2R,3R,4R,5R)-2-[[(1S,3R,6R,8R,9R,11R,12S,14S,15S,16R)-9,14-dihydroxy-15-[(2R,5S)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-7,7,12,16-tetramethyl-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]oxy]oxane-3,4,5-triol
CID 124939390
(2S,3R,5R)-2-[[(1S,3R,8R,9S,11S,12S,14S,15R,16R)-9,14-dihydroxy-15-[5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-7,7,12,16-tetramethyl-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]oxy]oxane-3,4,5-triol
CID 118696045
(2R,3R,4R,5R)-2-[[(1R,3S,4R,5S,7R,9S,12R,14S,17R,18R,19R,21R,22S)-5-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]tetracosan-9-yl]oxy]oxane-3,4,5-triol
CID 11944599
2-[[(1R,3S,19R,21R)-5-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]tetracosan-9-yl]oxy]oxane-3,4,5-triol
CID 46397475
4,4',6,12,17,17-hexamethyl-18-(3,4,5-trihydroxyoxan-2-yl)oxyspiro[9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosane-8,2'-oxolane]-3,3',4',14-tetrol
CID 78155989
[(1'S,3'R,4'R,5'R,6'R,10'S,12'S,16'R,18'S,21'R)-2-hydroxy-1,4',6',12',17',17'-hexamethyl-18'-[(2S,4R,5R)-3,4,5-trihydroxyoxan-2-yl]oxyspiro[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]-3'-yl] acetate
CID 88902475

Frequently Asked Questions

What is the IUPAC name of (2S,3R,4S,5R)-2-[(1R,1'S,2S,4R,4'R,5S,5'R,6'R,10'S,12'S,13'S,15'S,16'R,18'S,21'R)-2,15'-dihydroxy-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]docosane]-18'-yl]oxyoxane-3,4,5-triol?
The IUPAC name of (2S,3R,4S,5R)-2-[(1R,1'S,2S,4R,4'R,5S,5'R,6'R,10'S,12'S,13'S,15'S,16'R,18'S,21'R)-2,15'-dihydroxy-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]docosane]-18'-yl]oxyoxane-3,4,5-triol (CID 25111819) is (2S,3R,4S,5R)-2-[(1R,1'S,2S,4R,4'R,5S,5'R,6'R,10'S,12'S,13'S,15'S,16'R,18'S,21'R)-2,15'-dihydroxy-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]docosane]-18'-yl]oxyoxane-3,4,5-triol.
What is the SMILES notation for (2S,3R,4S,5R)-2-[(1R,1'S,2S,4R,4'R,5S,5'R,6'R,10'S,12'S,13'S,15'S,16'R,18'S,21'R)-2,15'-dihydroxy-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]docosane]-18'-yl]oxyoxane-3,4,5-triol?
The canonical SMILES for (2S,3R,4S,5R)-2-[(1R,1'S,2S,4R,4'R,5S,5'R,6'R,10'S,12'S,13'S,15'S,16'R,18'S,21'R)-2,15'-dihydroxy-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]docosane]-18'-yl]oxyoxane-3,4,5-triol is C[C@@H]1C[C@@]2(O[C@H]3C[C@@]4(C)[C@@H]5C[C@H](O)[C@H]6C(C)(C)[C@@H](O[C@@H]7OC[C@@H](O)[C@H](O)[C@H]7O)CC[C@@]67C[C@@]57CC[C@]4(C)[C@@H]13)O[C@H](O)[C@]1(C)O[C@H]21.
What is the InChIKey of (2S,3R,4S,5R)-2-[(1R,1'S,2S,4R,4'R,5S,5'R,6'R,10'S,12'S,13'S,15'S,16'R,18'S,21'R)-2,15'-dihydroxy-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]docosane]-18'-yl]oxyoxane-3,4,5-triol?
The InChIKey is IKKSSGUVWBJWLZ-FOIFAOTOSA-N. The full InChI is InChI=1S/C35H54O10/c1-16-12-35(27-32(6,44-27)28(40)45-35)43-19-13-31(5)20-11-17(36)25-29(2,3)21(42-26-24(39)23(38)18(37)14-41-26)7-8-34(25)15-33(20,34)10-9-30(31,4)22(16)19/h16-28,36-40H,7-15H2,1-6H3/t16-,17+,18-,19+,20+,21+,22+,23+,24-,25+,26+,27+,28+,30-,31+,32-,33+,34-,35-/m1/s1.
What are the key properties of (2S,3R,4S,5R)-2-[(1R,1'S,2S,4R,4'R,5S,5'R,6'R,10'S,12'S,13'S,15'S,16'R,18'S,21'R)-2,15'-dihydroxy-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]docosane]-18'-yl]oxyoxane-3,4,5-triol?
(2S,3R,4S,5R)-2-[(1R,1'S,2S,4R,4'R,5S,5'R,6'R,10'S,12'S,13'S,15'S,16'R,18'S,21'R)-2,15'-dihydroxy-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]docosane]-18'-yl]oxyoxane-3,4,5-triol has a molecular weight of 634.81 g/mol, XLogP of 2.46, 2 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,4S,5R)-2-[(1R,1'S,2S,4R,4'R,5S,5'R,6'R,10'S,12'S,13'S,15'S,16'R,18'S,21'R)-2,15'-dihydroxy-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]docosane]-18'-yl]oxyoxane-3,4,5-triol is sourced from PubChem (CID 25111819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).