(2S,3R,4S,5S,6R)-2-[(2S,3R,4S,5R,6R)-2-[[(6aR,10aR)-6,6-dimethyl-3-pentyl-6a,7,8,10a-tetrahydrobenzo[c]chromen-1-yl]oxy]-3-[(2S,3R,4S,5S,6S)-3,4-dihydroxy-6-(hydroxymethyl)-5-methyloxan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol

C39H60O16 — CID 166661551

IUPAC(2S,3R,4S,5S,6R)-2-[(2S,3R,4S,5R,6R)-2-[[(6aR,10aR)-6,6-dimethyl-3-pentyl-6a,7,8,10a-tetrahydrobenzo[c]chromen-1-yl]oxy]-3-[(2S,3R,4S,5S,6S)-3,4-dihydroxy-6-(hydroxymethyl)-5-methyloxan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
SMILESCCCCCc1cc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@H]2O[C@@H]2O[C@H](CO)[C@@H](C)[C@H](O)[C@H]2O)c2c(c1)OC(C)(C)[C@@H]1CCC=C[C@@H]21
InChIInChI=1S/C39H60O16/c1-5-6-7-10-19-13-22(27-20-11-8-9-12-21(20)39(3,4)55-23(27)14-19)49-38-35(54-36-32(47)28(43)18(2)24(15-40)50-36)34(30(45)26(17-42)52-38)53-37-33(48)31(46)29(44)25(16-41)51-37/h8,11,13-14,18,20-21,24-26,28-38,40-48H,5-7,9-10,12,15-17H2,1-4H3/t18-,20-,21-,24-,25-,26-,28+,29-,30-,31+,32-,33-,34+,35-,36+,37+,38-/m1/s1
InChIKeyDPXLCDMFDFAYKW-PQXSBJMESA-N
MW784.89 g/mol
LogP-0.26
Rot. Bonds13

About (2S,3R,4S,5S,6R)-2-[(2S,3R,4S,5R,6R)-2-[[(6aR,10aR)-6,6-dimethyl-3-pentyl-6a,7,8,10a-tetrahydrobenzo[c]chromen-1-yl]oxy]-3-[(2S,3R,4S,5S,6S)-3,4-dihydroxy-6-(hydroxymethyl)-5-methyloxan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol

(2S,3R,4S,5S,6R)-2-[(2S,3R,4S,5R,6R)-2-[[(6aR,10aR)-6,6-dimethyl-3-pentyl-6a,7,8,10a-tetrahydrobenzo[c]chromen-1-yl]oxy]-3-[(2S,3R,4S,5S,6S)-3,4-dihydroxy-6-(hydroxymethyl)-5-methyloxan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol (PubChem CID 166661551) has the molecular formula C39H60O16 and a molecular weight of 784.89 g/mol. Its IUPAC name is (2S,3R,4S,5S,6R)-2-[(2S,3R,4S,5R,6R)-2-[[(6aR,10aR)-6,6-dimethyl-3-pentyl-6a,7,8,10a-tetrahydrobenzo[c]chromen-1-yl]oxy]-3-[(2S,3R,4S,5S,6S)-3,4-dihydroxy-6-(hydroxymethyl)-5-methyloxan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol.

Molecular Properties

Compound Name(2S,3R,4S,5S,6R)-2-[(2S,3R,4S,5R,6R)-2-[[(6aR,10aR)-6,6-dimethyl-3-pentyl-6a,7,8,10a-tetrahydrobenzo[c]chromen-1-yl]oxy]-3-[(2S,3R,4S,5S,6S)-3,4-dihydroxy-6-(hydroxymethyl)-5-methyloxan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
PubChem CID166661551
Molecular FormulaC39H60O16
Molecular Weight784.89 g/mol
Exact Mass784.39
IUPAC Name(2S,3R,4S,5S,6R)-2-[(2S,3R,4S,5R,6R)-2-[[(6aR,10aR)-6,6-dimethyl-3-pentyl-6a,7,8,10a-tetrahydrobenzo[c]chromen-1-yl]oxy]-3-[(2S,3R,4S,5S,6S)-3,4-dihydroxy-6-(hydroxymethyl)-5-methyloxan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
SMILESCCCCCc1cc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@H]2O[C@@H]2O[C@H](CO)[C@@H](C)[C@H](O)[C@H]2O)c2c(c1)OC(C)(C)[C@@H]1CCC=C[C@@H]21
InChIInChI=1S/C39H60O16/c1-5-6-7-10-19-13-22(27-20-11-8-9-12-21(20)39(3,4)55-23(27)14-19)49-38-35(54-36-32(47)28(43)18(2)24(15-40)50-36)34(30(45)26(17-42)52-38)53-37-33(48)31(46)29(44)25(16-41)51-37/h8,11,13-14,18,20-21,24-26,28-38,40-48H,5-7,9-10,12,15-17H2,1-4H3/t18-,20-,21-,24-,25-,26-,28+,29-,30-,31+,32-,33-,34+,35-,36+,37+,38-/m1/s1
InChIKeyDPXLCDMFDFAYKW-PQXSBJMESA-N
XLogP-0.26
TPSA246.68 Ų
H-Bond Donors9
H-Bond Acceptors16
Rotatable Bonds13
Heavy Atoms55
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500784.89
LogP ≤ 5-0.26
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

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

Analyze (2S,3R,4S,5S,6R)-2-[(2S,3R,4S,5R,6R)-2-[[(6aR,10aR)-6,6-dimethyl-3-pentyl-6a,7,8,10a-tetrahydrobenzo[c]chromen-1-yl]oxy]-3-[(2S,3R,4S,5S,6S)-3,4-dihydroxy-6-(hydroxymethyl)-5-methyloxan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol with MolForge

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Related Compounds

(2S,3R,4S,5S,6R)-2-[(2S,3R,4S,5S,6R)-2-[[(6aR,10aR)-6,6,9-trimethyl-3-pentyl-6a,7,8,10a-tetrahydrobenzo[c]chromen-1-yl]oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 140910877
(2S,3R,4S,5S,6R)-2-[(2S,3R,4S,5R,6R)-2-[[(6aR,10aR)-6,6,9-trimethyl-3-pentyl-6a,7,8,10a-tetrahydrobenzo[c]chromen-1-yl]oxy]-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol;(2S,3R,4S,5S,6R)-2-[(2S,3R,4S,5S,6R)-2-[[(6aR,10aR)-6,6,9-trimethyl-3-pentyl-6a,7,8,10a-tetrahydrobenzo[c]chromen-1-yl]oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 163756624
2-[2-[4,5-dihydroxy-2-(hydroxymethyl)-6-[(6,6,9-trimethyl-3-pentyl-6a,7,8,10a-tetrahydrobenzo[c]chromen-1-yl)oxy]oxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 172874769
(2R,3R,4S,5S,6R)-2-[[(3S,4R,5R,6S)-6-[[(6aR,10aR)-6,6,9-trimethyl-3-pentyl-6a,7,8,10a-tetrahydrobenzo[c]chromen-1-yl]oxy]-3-[(2S,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 167108723
2-(hydroxymethyl)-6-[[3,4,5-trihydroxy-6-[(6,6,9-trimethyl-3-pentyl-6a,7,8,10a-tetrahydrobenzo[c]chromen-1-yl)oxy]oxan-2-yl]methoxy]oxane-3,4,5-triol
CID 172873399
(2S,3R,4S,5S,6R)-2-[(2S,3R,4S,5R,6R)-2-[(2S,3R,4S,5R,6R)-2-[3-[(2R,3S,4R,5S,6S)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-2-[(1S)-3-methylcyclohex-2-en-1-yl]-5-pentylphenoxy]-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 166661533
(2S,3R,4S,5S,6R)-2-[(2R,3R,4S,5R,6S)-3,5-dihydroxy-2-(hydroxymethyl)-6-[3-hydroxy-2-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-pentylphenoxy]oxan-4-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 140910893
(2S,3R,4S,5S,6R)-2-[(2R,3R,4S,5R,6S)-3,5-dihydroxy-2-(hydroxymethyl)-6-[3-hydroxy-2-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-pentylphenoxy]oxan-4-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol;bis((2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[3-hydroxy-2-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-pentylphenoxy]oxane-3,4,5-triol);(2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[2-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-pentyl-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenoxy]oxane-3,4,5-triol
CID 165023885
(2S,3R,4R,5R,6R)-2-methyl-6-[2-[2-[2-[(6,6,9-trimethyl-3-pentyl-6a,7,8,10a-tetrahydrobenzo[c]chromen-1-yl)oxy]ethoxy]ethoxy]ethoxy]oxane-3,4,5-triol
CID 11786666
[(2R,3R,4R,6S)-6-[(2R,3S,4R,6S)-6-[[(6aR,10aR)-6,6,9-trimethyl-3-pentyl-6a,7,8,10a-tetrahydrobenzo[c]chromen-1-yl]oxy]-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-3-hydroxy-2-(iodooxymethyl)oxan-4-yl] hypoiodite
CID 170368879
(2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[3-hydroxy-2-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]-5-pentylphenoxy]oxane-3,4,5-triol
CID 172869068
(2S,3R,4S,5R,6R)-2-[(2R,3R,4R,5R,6S)-6-[(2R,3S,4R,5R,6S)-6-(4-heptylphenoxy)-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 86749341

Frequently Asked Questions

What is the IUPAC name of (2S,3R,4S,5S,6R)-2-[(2S,3R,4S,5R,6R)-2-[[(6aR,10aR)-6,6-dimethyl-3-pentyl-6a,7,8,10a-tetrahydrobenzo[c]chromen-1-yl]oxy]-3-[(2S,3R,4S,5S,6S)-3,4-dihydroxy-6-(hydroxymethyl)-5-methyloxan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol?
The IUPAC name of (2S,3R,4S,5S,6R)-2-[(2S,3R,4S,5R,6R)-2-[[(6aR,10aR)-6,6-dimethyl-3-pentyl-6a,7,8,10a-tetrahydrobenzo[c]chromen-1-yl]oxy]-3-[(2S,3R,4S,5S,6S)-3,4-dihydroxy-6-(hydroxymethyl)-5-methyloxan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol (CID 166661551) is (2S,3R,4S,5S,6R)-2-[(2S,3R,4S,5R,6R)-2-[[(6aR,10aR)-6,6-dimethyl-3-pentyl-6a,7,8,10a-tetrahydrobenzo[c]chromen-1-yl]oxy]-3-[(2S,3R,4S,5S,6S)-3,4-dihydroxy-6-(hydroxymethyl)-5-methyloxan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol.
What is the SMILES notation for (2S,3R,4S,5S,6R)-2-[(2S,3R,4S,5R,6R)-2-[[(6aR,10aR)-6,6-dimethyl-3-pentyl-6a,7,8,10a-tetrahydrobenzo[c]chromen-1-yl]oxy]-3-[(2S,3R,4S,5S,6S)-3,4-dihydroxy-6-(hydroxymethyl)-5-methyloxan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol?
The canonical SMILES for (2S,3R,4S,5S,6R)-2-[(2S,3R,4S,5R,6R)-2-[[(6aR,10aR)-6,6-dimethyl-3-pentyl-6a,7,8,10a-tetrahydrobenzo[c]chromen-1-yl]oxy]-3-[(2S,3R,4S,5S,6S)-3,4-dihydroxy-6-(hydroxymethyl)-5-methyloxan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol is CCCCCc1cc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@H]2O[C@@H]2O[C@H](CO)[C@@H](C)[C@H](O)[C@H]2O)c2c(c1)OC(C)(C)[C@@H]1CCC=C[C@@H]21.
What is the InChIKey of (2S,3R,4S,5S,6R)-2-[(2S,3R,4S,5R,6R)-2-[[(6aR,10aR)-6,6-dimethyl-3-pentyl-6a,7,8,10a-tetrahydrobenzo[c]chromen-1-yl]oxy]-3-[(2S,3R,4S,5S,6S)-3,4-dihydroxy-6-(hydroxymethyl)-5-methyloxan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol?
The InChIKey is DPXLCDMFDFAYKW-PQXSBJMESA-N. The full InChI is InChI=1S/C39H60O16/c1-5-6-7-10-19-13-22(27-20-11-8-9-12-21(20)39(3,4)55-23(27)14-19)49-38-35(54-36-32(47)28(43)18(2)24(15-40)50-36)34(30(45)26(17-42)52-38)53-37-33(48)31(46)29(44)25(16-41)51-37/h8,11,13-14,18,20-21,24-26,28-38,40-48H,5-7,9-10,12,15-17H2,1-4H3/t18-,20-,21-,24-,25-,26-,28+,29-,30-,31+,32-,33-,34+,35-,36+,37+,38-/m1/s1.
What are the key properties of (2S,3R,4S,5S,6R)-2-[(2S,3R,4S,5R,6R)-2-[[(6aR,10aR)-6,6-dimethyl-3-pentyl-6a,7,8,10a-tetrahydrobenzo[c]chromen-1-yl]oxy]-3-[(2S,3R,4S,5S,6S)-3,4-dihydroxy-6-(hydroxymethyl)-5-methyloxan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol?
(2S,3R,4S,5S,6R)-2-[(2S,3R,4S,5R,6R)-2-[[(6aR,10aR)-6,6-dimethyl-3-pentyl-6a,7,8,10a-tetrahydrobenzo[c]chromen-1-yl]oxy]-3-[(2S,3R,4S,5S,6S)-3,4-dihydroxy-6-(hydroxymethyl)-5-methyloxan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol has a molecular weight of 784.89 g/mol, XLogP of -0.26, 13 rotatable bonds, 9 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,4S,5S,6R)-2-[(2S,3R,4S,5R,6R)-2-[[(6aR,10aR)-6,6-dimethyl-3-pentyl-6a,7,8,10a-tetrahydrobenzo[c]chromen-1-yl]oxy]-3-[(2S,3R,4S,5S,6S)-3,4-dihydroxy-6-(hydroxymethyl)-5-methyloxan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol is sourced from PubChem (CID 166661551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).