(1S,3R,4S,6R,8R,9R,10S,11R,12R,14R,15R,16S,17R,20R)-4-[(1R)-1,2-dihydroxyethyl]-8,14-bis(hydroxymethyl)-11,17-bis[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]-2,5,7,13,18,19-hexaoxatetracyclo[13.2.1.13,6.19,12]icosane-10,16,20-triol

C30H50O25 — CID 156615675

IUPAC(1S,3R,4S,6R,8R,9R,10S,11R,12R,14R,15R,16S,17R,20R)-4-[(1R)-1,2-dihydroxyethyl]-8,14-bis(hydroxymethyl)-11,17-bis[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]-2,5,7,13,18,19-hexaoxatetracyclo[13.2.1.13,6.19,12]icosane-10,16,20-triol
SMILESOC[C@@H](O)[C@@H]1O[C@H]2O[C@H](CO)[C@@H]3O[C@@H](O[C@H](CO)[C@@H]4O[C@@H](O[C@@H]1[C@H]2O)[C@H](O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@H]4O)[C@H](O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@H]3O
InChIInChI=1S/C30H50O25/c31-1-6(36)20-23-19(45)28(50-20)48-9(4-34)21-17(43)24(54-26-15(41)13(39)11(37)7(2-32)46-26)29(51-21)49-10(5-35)22-18(44)25(30(52-22)53-23)55-27-16(42)14(40)12(38)8(3-33)47-27/h6-45H,1-5H2/t6-,7-,8-,9-,10-,11-,12-,13+,14+,15-,16-,17+,18+,19-,20+,21+,22+,23-,24-,25-,26-,27-,28-,29-,30+/m1/s1
InChIKeySWVFASBVOQCMBX-SDVKKQSWSA-N
MW810.70 g/mol
LogP-10.88
Rot. Bonds10

About (1S,3R,4S,6R,8R,9R,10S,11R,12R,14R,15R,16S,17R,20R)-4-[(1R)-1,2-dihydroxyethyl]-8,14-bis(hydroxymethyl)-11,17-bis[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]-2,5,7,13,18,19-hexaoxatetracyclo[13.2.1.13,6.19,12]icosane-10,16,20-triol

(1S,3R,4S,6R,8R,9R,10S,11R,12R,14R,15R,16S,17R,20R)-4-[(1R)-1,2-dihydroxyethyl]-8,14-bis(hydroxymethyl)-11,17-bis[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]-2,5,7,13,18,19-hexaoxatetracyclo[13.2.1.13,6.19,12]icosane-10,16,20-triol (PubChem CID 156615675) has the molecular formula C30H50O25 and a molecular weight of 810.70 g/mol. Its IUPAC name is (1S,3R,4S,6R,8R,9R,10S,11R,12R,14R,15R,16S,17R,20R)-4-[(1R)-1,2-dihydroxyethyl]-8,14-bis(hydroxymethyl)-11,17-bis[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]-2,5,7,13,18,19-hexaoxatetracyclo[13.2.1.13,6.19,12]icosane-10,16,20-triol.

Molecular Properties

Compound Name(1S,3R,4S,6R,8R,9R,10S,11R,12R,14R,15R,16S,17R,20R)-4-[(1R)-1,2-dihydroxyethyl]-8,14-bis(hydroxymethyl)-11,17-bis[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]-2,5,7,13,18,19-hexaoxatetracyclo[13.2.1.13,6.19,12]icosane-10,16,20-triol
PubChem CID156615675
Molecular FormulaC30H50O25
Molecular Weight810.70 g/mol
Exact Mass810.26
IUPAC Name(1S,3R,4S,6R,8R,9R,10S,11R,12R,14R,15R,16S,17R,20R)-4-[(1R)-1,2-dihydroxyethyl]-8,14-bis(hydroxymethyl)-11,17-bis[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]-2,5,7,13,18,19-hexaoxatetracyclo[13.2.1.13,6.19,12]icosane-10,16,20-triol
SMILESOC[C@@H](O)[C@@H]1O[C@H]2O[C@H](CO)[C@@H]3O[C@@H](O[C@H](CO)[C@@H]4O[C@@H](O[C@@H]1[C@H]2O)[C@H](O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@H]4O)[C@H](O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@H]3O
InChIInChI=1S/C30H50O25/c31-1-6(36)20-23-19(45)28(50-20)48-9(4-34)21-17(43)24(54-26-15(41)13(39)11(37)7(2-32)46-26)29(51-21)49-10(5-35)22-18(44)25(30(52-22)53-23)55-27-16(42)14(40)12(38)8(3-33)47-27/h6-45H,1-5H2/t6-,7-,8-,9-,10-,11-,12-,13+,14+,15-,16-,17+,18+,19-,20+,21+,22+,23-,24-,25-,26-,27-,28-,29-,30+/m1/s1
InChIKeySWVFASBVOQCMBX-SDVKKQSWSA-N
XLogP-10.88
TPSA395.75 Ų
H-Bond Donors15
H-Bond Acceptors25
Rotatable Bonds10
Heavy Atoms55
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500810.70
LogP ≤ 5-10.88
H-Bond Donors ≤ 515
H-Bond Acceptors ≤ 1025

Analyze (1S,3R,4S,6R,8R,9R,10S,11R,12R,14R,15R,16S,17R,20R)-4-[(1R)-1,2-dihydroxyethyl]-8,14-bis(hydroxymethyl)-11,17-bis[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]-2,5,7,13,18,19-hexaoxatetracyclo[13.2.1.13,6.19,12]icosane-10,16,20-triol with MolForge

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Related Compounds

(1S,3R,5R,6S,8R,10R,11S,13R,15R,16S,18R,20R,21S,23R,25R,26S,28R,30R,31S,33R,35R,36S,37S,38S,39S,40R,41R,42R,43R,44R,45R,46S,47R,48S,49S)-5,10,15,20,25,30,35-heptakis(hydroxymethyl)-47-[(3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,4,7,9,12,14,17,19,22,24,27,29,32,34-tetradecaoxaoctacyclo[31.2.2.23,6.28,11.213,16.218,21.223,26.228,31]nonatetracontane-36,37,38,39,40,41,42,43,44,45,46,48,49-tridecol
CID 21457745
(1S,3R,5R,6S,8R,10R,11S,13R,15R,16S,18R,20R,21S,23R,25R,26S,28R,30R,31S,33R,35R,36R,37R,38R,39R,40R,41R,42R,43R,44R,45R,46R,47R,48R,49R)-5,10,15,20,25,30,35-heptakis(hydroxymethyl)-2,4,7,9,12,14,17,19,22,24,27,29,32,34-tetradecaoxaoctacyclo[31.2.2.23,6.28,11.213,16.218,21.223,26.228,31]nonatetracontane-36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecol;(2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[(2R,3S,4R,5R,6S)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxane-3,4,5-triol
CID 174966855
(2S,3S,4S,5R,6R)-4-[(2R,3R,4R,5S)-5-[(1R)-1,2-dihydroxyethyl]-3-hydroxy-4-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxolan-2-yl]oxy-6-(hydroxymethyl)oxane-2,3,5-triol
CID 11466233
(1S,3R,5R,6S,8R,10R,11S,13R,15R,16S,18R,20R,21S,23R,25R,26S,28R,30R,31S,33R,35R,36S,38R,40R,41R,42R,43R,44R,45R,46R,47R,48R,49R,50R,51R,52R,53R,54R,55R,56R)-5,10,15,20,30,35,40-heptakis(hydroxymethyl)-25-[[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-2,4,7,9,12,14,17,19,22,24,27,29,32,34,37,39-hexadecaoxanonacyclo[36.2.2.23,6.28,11.213,16.218,21.223,26.228,31.233,36]hexapentacontane-41,42,43,44,45,46,47,48,49,50,51,52,53,54,55,56-hexadecol
CID 101041947
(1S,3R,5R,6S,8R,10R,11S,13R,15R,16S,18R,20R,21S,23R,25R,26S,28R,30R,31S,33R,35R,36R,37R,38R,39R,40R,41R,42R,43R,44R,45R,46R,47R,48R,49R)-5,10,15,20,30,35-hexakis(hydroxymethyl)-25-[[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-2,4,7,9,12,14,17,19,22,24,27,29,32,34-tetradecaoxaoctacyclo[31.2.2.23,6.28,11.213,16.218,21.223,26.228,31]nonatetracontane-36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecol
CID 11159198
(1S,2R,4R,5S)-6-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclohexane-1,2,3,4,5-pentol
CID 162937469
6-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclohexane-1,2,3,4,5-pentol
CID 54385408
(2R,4S,5R)-2-[(3S,4R,6S)-4-[(2S,3S,5S)-5-[(1R)-1,2-dihydroxyethyl]-4-[(2R,4R,5S)-4-[(2S,3S,5S)-5-[(1R)-1,2-dihydroxyethyl]-3,4-dihydroxyoxolan-2-yl]oxy-3-hydroxy-6-(hydroxymethyl)-5-[(2R,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3-hydroxyoxolan-2-yl]oxy-5-hydroxy-2-(hydroxymethyl)-6-methoxyoxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 157456974
(2S,3S,4S,5S,6R)-3-[(2R,3S,4S,5R,6R)-4-[(2R,3R,4R,5S)-5-[(1R)-1,2-dihydroxyethyl]-3,4-dihydroxyoxolan-2-yl]oxy-3-[(2R,3S,4S,5S,6R)-3-[(2R,3R,4R,5S)-5-[(1R)-1,2-dihydroxyethyl]-3,4-dihydroxyoxolan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-(hydroxymethyl)oxane-2,4,5-triol
CID 171125381
N-[(2S,3R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[[(1S,3R,5R,6S,8R,10R,11S,13R,15R,16S,18R,20R,21S,23R,25R,26S,28R,30R,31S,32R,33R,34R,35R,36R,37R,38R,39R,40R,41R,42R)-31,33,34,35,36,37,38,39,40,41,42-undecahydroxy-5,10,15,20,25,30-hexakis(hydroxymethyl)-2,4,7,9,12,14,17,19,22,24,27,29-dodecaoxaheptacyclo[26.2.2.23,6.28,11.213,16.218,21.223,26]dotetracontan-32-yl]oxy]oxan-3-yl]acetamide
CID 100962478
N-[(2S,3R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[[(1S,3R,5R,6S,8R,10R,11S,13R,15R,16S,18R,20R,21S,23R,25R,26S,28R,30R,31S,33R,35R,36S,38R,40R,41R,42R,43R,44R,45R,46R,47S,48R,49R,50R,51R,52R,53R,54R,55R,56R)-41,42,43,44,45,46,47,49,50,51,52,53,54,55,56-pentadecahydroxy-5,10,15,20,25,30,35,40-octakis(hydroxymethyl)-2,4,7,9,12,14,17,19,22,24,27,29,32,34,37,39-hexadecaoxanonacyclo[36.2.2.23,6.28,11.213,16.218,21.223,26.228,31.233,36]hexapentacontan-48-yl]oxy]oxan-3-yl]acetamide
CID 100962481
(1R,3S,4R,5R,7S,10S,11R,12R,13S,14S,16S,17R,18R,20S,23R,24R,25S,26R,28R,30R)-5,18-bis(hydroxymethyl)-25-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,6,8,15,19,21,27,29-octaoxapentacyclo[21.3.1.13,7.110,14.116,20]triacontane-4,11,12,13,17,24,26,28,30-nonol
CID 10306173

Frequently Asked Questions

What is the IUPAC name of (1S,3R,4S,6R,8R,9R,10S,11R,12R,14R,15R,16S,17R,20R)-4-[(1R)-1,2-dihydroxyethyl]-8,14-bis(hydroxymethyl)-11,17-bis[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]-2,5,7,13,18,19-hexaoxatetracyclo[13.2.1.13,6.19,12]icosane-10,16,20-triol?
The IUPAC name of (1S,3R,4S,6R,8R,9R,10S,11R,12R,14R,15R,16S,17R,20R)-4-[(1R)-1,2-dihydroxyethyl]-8,14-bis(hydroxymethyl)-11,17-bis[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]-2,5,7,13,18,19-hexaoxatetracyclo[13.2.1.13,6.19,12]icosane-10,16,20-triol (CID 156615675) is (1S,3R,4S,6R,8R,9R,10S,11R,12R,14R,15R,16S,17R,20R)-4-[(1R)-1,2-dihydroxyethyl]-8,14-bis(hydroxymethyl)-11,17-bis[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]-2,5,7,13,18,19-hexaoxatetracyclo[13.2.1.13,6.19,12]icosane-10,16,20-triol.
What is the SMILES notation for (1S,3R,4S,6R,8R,9R,10S,11R,12R,14R,15R,16S,17R,20R)-4-[(1R)-1,2-dihydroxyethyl]-8,14-bis(hydroxymethyl)-11,17-bis[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]-2,5,7,13,18,19-hexaoxatetracyclo[13.2.1.13,6.19,12]icosane-10,16,20-triol?
The canonical SMILES for (1S,3R,4S,6R,8R,9R,10S,11R,12R,14R,15R,16S,17R,20R)-4-[(1R)-1,2-dihydroxyethyl]-8,14-bis(hydroxymethyl)-11,17-bis[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]-2,5,7,13,18,19-hexaoxatetracyclo[13.2.1.13,6.19,12]icosane-10,16,20-triol is OC[C@@H](O)[C@@H]1O[C@H]2O[C@H](CO)[C@@H]3O[C@@H](O[C@H](CO)[C@@H]4O[C@@H](O[C@@H]1[C@H]2O)[C@H](O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@H]4O)[C@H](O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@H]3O.
What is the InChIKey of (1S,3R,4S,6R,8R,9R,10S,11R,12R,14R,15R,16S,17R,20R)-4-[(1R)-1,2-dihydroxyethyl]-8,14-bis(hydroxymethyl)-11,17-bis[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]-2,5,7,13,18,19-hexaoxatetracyclo[13.2.1.13,6.19,12]icosane-10,16,20-triol?
The InChIKey is SWVFASBVOQCMBX-SDVKKQSWSA-N. The full InChI is InChI=1S/C30H50O25/c31-1-6(36)20-23-19(45)28(50-20)48-9(4-34)21-17(43)24(54-26-15(41)13(39)11(37)7(2-32)46-26)29(51-21)49-10(5-35)22-18(44)25(30(52-22)53-23)55-27-16(42)14(40)12(38)8(3-33)47-27/h6-45H,1-5H2/t6-,7-,8-,9-,10-,11-,12-,13+,14+,15-,16-,17+,18+,19-,20+,21+,22+,23-,24-,25-,26-,27-,28-,29-,30+/m1/s1.
What are the key properties of (1S,3R,4S,6R,8R,9R,10S,11R,12R,14R,15R,16S,17R,20R)-4-[(1R)-1,2-dihydroxyethyl]-8,14-bis(hydroxymethyl)-11,17-bis[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]-2,5,7,13,18,19-hexaoxatetracyclo[13.2.1.13,6.19,12]icosane-10,16,20-triol?
(1S,3R,4S,6R,8R,9R,10S,11R,12R,14R,15R,16S,17R,20R)-4-[(1R)-1,2-dihydroxyethyl]-8,14-bis(hydroxymethyl)-11,17-bis[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]-2,5,7,13,18,19-hexaoxatetracyclo[13.2.1.13,6.19,12]icosane-10,16,20-triol has a molecular weight of 810.70 g/mol, XLogP of -10.88, 10 rotatable bonds, 15 hydrogen bond donors, and 25 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3R,4S,6R,8R,9R,10S,11R,12R,14R,15R,16S,17R,20R)-4-[(1R)-1,2-dihydroxyethyl]-8,14-bis(hydroxymethyl)-11,17-bis[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]-2,5,7,13,18,19-hexaoxatetracyclo[13.2.1.13,6.19,12]icosane-10,16,20-triol is sourced from PubChem (CID 156615675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).