(2S,3R,4S,5R,6R)-2-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-2-[[(1R,2S,3R,4R,6R,7S,8R,9S,12S,13S,16S,18R)-3-hydroxy-6-methoxy-7,9,13-trimethyl-6-(3-methylbutyl)-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosan-16-yl]oxy]-6-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol

About (2S,3R,4S,5R,6R)-2-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-2-[[(1R,2S,3R,4R,6R,7S,8R,9S,12S,13S,16S,18R)-3-hydroxy-6-methoxy-7,9,13-trimethyl-6-(3-methylbutyl)-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosan-16-yl]oxy]-6-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol

(2S,3R,4S,5R,6R)-2-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-2-[[(1R,2S,3R,4R,6R,7S,8R,9S,12S,13S,16S,18R)-3-hydroxy-6-methoxy-7,9,13-trimethyl-6-(3-methylbutyl)-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosan-16-yl]oxy]-6-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol (PubChem CID 162942920) has the molecular formula C40H68O14 and a molecular weight of 772.97 g/mol. Its IUPAC name is (2S,3R,4S,5R,6R)-2-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-2-[[(1R,2S,3R,4R,6R,7S,8R,9S,12S,13S,16S,18R)-3-hydroxy-6-methoxy-7,9,13-trimethyl-6-(3-methylbutyl)-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosan-16-yl]oxy]-6-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol.

Molecular Properties

Compound Name	(2S,3R,4S,5R,6R)-2-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-2-[[(1R,2S,3R,4R,6R,7S,8R,9S,12S,13S,16S,18R)-3-hydroxy-6-methoxy-7,9,13-trimethyl-6-(3-methylbutyl)-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosan-16-yl]oxy]-6-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
PubChem CID	162942920
Molecular Formula	C40H68O14
Molecular Weight	772.97 g/mol
Exact Mass	772.46
IUPAC Name	(2S,3R,4S,5R,6R)-2-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-2-[[(1R,2S,3R,4R,6R,7S,8R,9S,12S,13S,16S,18R)-3-hydroxy-6-methoxy-7,9,13-trimethyl-6-(3-methylbutyl)-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosan-16-yl]oxy]-6-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
SMILES	CO[C@]1(CCC(C)C)O[C@H]2[C@H](O)[C@H]3[C@@H]4CC[C@@H]5C[C@@H](O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O[C@@H]6O[C@H](CO)[C@H](O)[C@H](O)[C@H]6O)CC[C@]5(C)[C@H]4CC[C@]3(C)[C@H]2[C@@H]1C
InChI	InChI=1S/C40H68O14/c1-18(2)9-14-40(49-6)19(3)26-34(54-40)30(45)27-22-8-7-20-15-21(10-12-38(20,4)23(22)11-13-39(26,27)5)50-37-35(32(47)29(44)25(17-42)52-37)53-36-33(48)31(46)28(43)24(16-41)51-36/h18-37,41-48H,7-17H2,1-6H3/t19-,20+,21-,22+,23-,24+,25+,26-,27+,28-,29+,30+,31-,32-,33+,34+,35+,36-,37+,38-,39+,40+/m0/s1
InChIKey	IHMGCJXHLUVQOY-BIGHNLKUSA-N
XLogP	1.05
TPSA	217.22 Å²
H-Bond Donors	8
H-Bond Acceptors	14
Rotatable Bonds	10
Heavy Atoms	54
Complexity	—

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	772.97
LogP ≤ 5	1.05
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of (2S,3R,4S,5R,6R)-2-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-2-[[(1R,2S,3R,4R,6R,7S,8R,9S,12S,13S,16S,18R)-3-hydroxy-6-methoxy-7,9,13-trimethyl-6-(3-methylbutyl)-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosan-16-yl]oxy]-6-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol?

The IUPAC name of (2S,3R,4S,5R,6R)-2-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-2-[[(1R,2S,3R,4R,6R,7S,8R,9S,12S,13S,16S,18R)-3-hydroxy-6-methoxy-7,9,13-trimethyl-6-(3-methylbutyl)-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosan-16-yl]oxy]-6-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol (CID 162942920) is (2S,3R,4S,5R,6R)-2-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-2-[[(1R,2S,3R,4R,6R,7S,8R,9S,12S,13S,16S,18R)-3-hydroxy-6-methoxy-7,9,13-trimethyl-6-(3-methylbutyl)-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosan-16-yl]oxy]-6-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol.

What is the SMILES notation for (2S,3R,4S,5R,6R)-2-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-2-[[(1R,2S,3R,4R,6R,7S,8R,9S,12S,13S,16S,18R)-3-hydroxy-6-methoxy-7,9,13-trimethyl-6-(3-methylbutyl)-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosan-16-yl]oxy]-6-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol?

The canonical SMILES for (2S,3R,4S,5R,6R)-2-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-2-[[(1R,2S,3R,4R,6R,7S,8R,9S,12S,13S,16S,18R)-3-hydroxy-6-methoxy-7,9,13-trimethyl-6-(3-methylbutyl)-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosan-16-yl]oxy]-6-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol is CO[C@]1(CCC(C)C)O[C@H]2[C@H](O)[C@H]3[C@@H]4CC[C@@H]5C[C@@H](O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O[C@@H]6O[C@H](CO)[C@H](O)[C@H](O)[C@H]6O)CC[C@]5(C)[C@H]4CC[C@]3(C)[C@H]2[C@@H]1C.

What is the InChIKey of (2S,3R,4S,5R,6R)-2-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-2-[[(1R,2S,3R,4R,6R,7S,8R,9S,12S,13S,16S,18R)-3-hydroxy-6-methoxy-7,9,13-trimethyl-6-(3-methylbutyl)-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosan-16-yl]oxy]-6-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol?

The InChIKey is IHMGCJXHLUVQOY-BIGHNLKUSA-N. The full InChI is InChI=1S/C40H68O14/c1-18(2)9-14-40(49-6)19(3)26-34(54-40)30(45)27-22-8-7-20-15-21(10-12-38(20,4)23(22)11-13-39(26,27)5)50-37-35(32(47)29(44)25(17-42)52-37)53-36-33(48)31(46)28(43)24(16-41)51-36/h18-37,41-48H,7-17H2,1-6H3/t19-,20+,21-,22+,23-,24+,25+,26-,27+,28-,29+,30+,31-,32-,33+,34+,35+,36-,37+,38-,39+,40+/m0/s1.

What are the key properties of (2S,3R,4S,5R,6R)-2-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-2-[[(1R,2S,3R,4R,6R,7S,8R,9S,12S,13S,16S,18R)-3-hydroxy-6-methoxy-7,9,13-trimethyl-6-(3-methylbutyl)-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosan-16-yl]oxy]-6-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol?

Where does this data come from?

All data for (2S,3R,4S,5R,6R)-2-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-2-[[(1R,2S,3R,4R,6R,7S,8R,9S,12S,13S,16S,18R)-3-hydroxy-6-methoxy-7,9,13-trimethyl-6-(3-methylbutyl)-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosan-16-yl]oxy]-6-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol is sourced from PubChem (CID 162942920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).