2-(hydroxymethyl)-6-[19-hydroxy-5',7,9,13-tetramethyl-4'-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyspiro[5-oxahexacyclo[10.8.0.02,9.04,8.013,18.016,18]icosane-6,2'-oxane]-14-yl]oxyoxane-3,4,5-triol

C39H62O15 — CID 162898767

IUPAC2-(hydroxymethyl)-6-[19-hydroxy-5',7,9,13-tetramethyl-4'-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyspiro[5-oxahexacyclo[10.8.0.02,9.04,8.013,18.016,18]icosane-6,2'-oxane]-14-yl]oxyoxane-3,4,5-triol
SMILESCC1COC2(CC1OC1OC(CO)C(O)C(O)C1O)OC1CC3C4CC(O)C56CC5CC(OC5OC(CO)C(O)C(O)C5O)C6(C)C4CCC3(C)C1C2C
InChIInChI=1S/C39H62O15/c1-15-14-49-39(11-22(15)50-34-32(47)30(45)28(43)23(12-40)51-34)16(2)27-21(54-39)9-20-18-8-25(42)38-10-17(38)7-26(37(38,4)19(18)5-6-36(20,27)3)53-35-33(48)31(46)29(44)24(13-41)52-35/h15-35,40-48H,5-14H2,1-4H3
InChIKeyIXTIGTAILAZZKC-UHFFFAOYSA-N
MW770.91 g/mol
LogP-1.01
Rot. Bonds6

About 2-(hydroxymethyl)-6-[19-hydroxy-5',7,9,13-tetramethyl-4'-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyspiro[5-oxahexacyclo[10.8.0.02,9.04,8.013,18.016,18]icosane-6,2'-oxane]-14-yl]oxyoxane-3,4,5-triol

2-(hydroxymethyl)-6-[19-hydroxy-5',7,9,13-tetramethyl-4'-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyspiro[5-oxahexacyclo[10.8.0.02,9.04,8.013,18.016,18]icosane-6,2'-oxane]-14-yl]oxyoxane-3,4,5-triol (PubChem CID 162898767) has the molecular formula C39H62O15 and a molecular weight of 770.91 g/mol. Its IUPAC name is 2-(hydroxymethyl)-6-[19-hydroxy-5',7,9,13-tetramethyl-4'-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyspiro[5-oxahexacyclo[10.8.0.02,9.04,8.013,18.016,18]icosane-6,2'-oxane]-14-yl]oxyoxane-3,4,5-triol.

Molecular Properties

Compound Name2-(hydroxymethyl)-6-[19-hydroxy-5',7,9,13-tetramethyl-4'-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyspiro[5-oxahexacyclo[10.8.0.02,9.04,8.013,18.016,18]icosane-6,2'-oxane]-14-yl]oxyoxane-3,4,5-triol
PubChem CID162898767
Molecular FormulaC39H62O15
Molecular Weight770.91 g/mol
Exact Mass770.41
IUPAC Name2-(hydroxymethyl)-6-[19-hydroxy-5',7,9,13-tetramethyl-4'-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyspiro[5-oxahexacyclo[10.8.0.02,9.04,8.013,18.016,18]icosane-6,2'-oxane]-14-yl]oxyoxane-3,4,5-triol
SMILESCC1COC2(CC1OC1OC(CO)C(O)C(O)C1O)OC1CC3C4CC(O)C56CC5CC(OC5OC(CO)C(O)C(O)C5O)C6(C)C4CCC3(C)C1C2C
InChIInChI=1S/C39H62O15/c1-15-14-49-39(11-22(15)50-34-32(47)30(45)28(43)23(12-40)51-34)16(2)27-21(54-39)9-20-18-8-25(42)38-10-17(38)7-26(37(38,4)19(18)5-6-36(20,27)3)53-35-33(48)31(46)29(44)24(13-41)52-35/h15-35,40-48H,5-14H2,1-4H3
InChIKeyIXTIGTAILAZZKC-UHFFFAOYSA-N
XLogP-1.01
TPSA237.45 Ų
H-Bond Donors9
H-Bond Acceptors15
Rotatable Bonds6
Heavy Atoms54
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500770.91
LogP ≤ 5-1.01
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1015

Analyze 2-(hydroxymethyl)-6-[19-hydroxy-5',7,9,13-tetramethyl-4'-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyspiro[5-oxahexacyclo[10.8.0.02,9.04,8.013,18.016,18]icosane-6,2'-oxane]-14-yl]oxyoxane-3,4,5-triol with MolForge

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Related Compounds

(1S,2S,4S,4'S,5'S,6R,7S,8R,9S,12S,13R,15R,16R,18R,19R)-4'-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-5',7,9,13-tetramethyl-15-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16,18,19-triol
CID 10629740
2-[[6-(14,16-dihydroxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-4'-yl)oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 85143831
(2R,3R,4S,5R,6R)-2-[(1S,2S,4S,4'S,5'R,6R,7S,8R,9S,12S,13R,14R,16R)-16-hydroxy-5',7,9,13-tetramethyl-4'-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-14-yl]oxy-6-methyloxane-3,4,5-triol
CID 10652669
(2R,3R,4S,5R,6R)-2-[[(1S,2S,4S,6R,7S,9S,12S,13R,14R,16S,18R,19R)-19-hydroxy-6-methoxy-7,9,13-trimethyl-6-[(3S)-3-methyl-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutyl]-5-oxahexacyclo[10.8.0.02,9.04,8.013,18.016,18]icosan-14-yl]oxy]-6-methyloxane-3,4,5-triol
CID 25082646
14,15,16,17,18,20-hexahydroxy-5',7,9,13-tetramethyl-4'-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-19-one
CID 85143562
[18,19-dihydroxy-5',7,9,13-tetramethyl-4',15-bis[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]spiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl] benzoate
CID 85184988
(2R,3R,4S,5S,6R)-2-[(1R,2S,4S,5'S,6R,7S,8R,9S,12S,13R,16S,18S,19S)-16-hydroxy-5'-(hydroxymethyl)-7,9,13-trimethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-19-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 102194643
[4',18,19-trihydroxy-5',7,9,13-tetramethyl-15-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl] benzoate
CID 85184578
[(1S,2S,4S,4'S,5'R,6R,7S,8R,9S,12S,13R,15R,16R,18R,19R)-4',18,19-trihydroxy-5',7,9,13-tetramethyl-15-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl] benzoate
CID 100973655
(2R,3S,4R,5R,6S)-2-[(2S,3R,4S,5S,6R)-6-[(2S,3S,4R,5S,6S)-2-[(1S,2R,4R,5'R,6S,7R,8S,9S,12S,13R,15R,16R,18R,19R)-15,19-dihydroxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 162988747
(2S,3R,4S,5S,6R)-2-[(2R,3S,4R,5R,6R)-6-[(1S,2S,4S,5'R,6R,7S,8R,9S,12S,13S,14R,16S,18S)-14,18-dihydroxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 132918131
(2S,3R,4S,5S,6R)-2-[(2S,3R,4S,5R,6R)-2-[(2R,3R,4R,5R,6R)-6-[(1R,2S,4S,5'R,6R,7S,8R,9S,12S,13R,15R,16R,18S,19R)-15,19-dihydroxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 163092465

Frequently Asked Questions

What is the IUPAC name of 2-(hydroxymethyl)-6-[19-hydroxy-5',7,9,13-tetramethyl-4'-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyspiro[5-oxahexacyclo[10.8.0.02,9.04,8.013,18.016,18]icosane-6,2'-oxane]-14-yl]oxyoxane-3,4,5-triol?
The IUPAC name of 2-(hydroxymethyl)-6-[19-hydroxy-5',7,9,13-tetramethyl-4'-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyspiro[5-oxahexacyclo[10.8.0.02,9.04,8.013,18.016,18]icosane-6,2'-oxane]-14-yl]oxyoxane-3,4,5-triol (CID 162898767) is 2-(hydroxymethyl)-6-[19-hydroxy-5',7,9,13-tetramethyl-4'-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyspiro[5-oxahexacyclo[10.8.0.02,9.04,8.013,18.016,18]icosane-6,2'-oxane]-14-yl]oxyoxane-3,4,5-triol.
What is the SMILES notation for 2-(hydroxymethyl)-6-[19-hydroxy-5',7,9,13-tetramethyl-4'-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyspiro[5-oxahexacyclo[10.8.0.02,9.04,8.013,18.016,18]icosane-6,2'-oxane]-14-yl]oxyoxane-3,4,5-triol?
The canonical SMILES for 2-(hydroxymethyl)-6-[19-hydroxy-5',7,9,13-tetramethyl-4'-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyspiro[5-oxahexacyclo[10.8.0.02,9.04,8.013,18.016,18]icosane-6,2'-oxane]-14-yl]oxyoxane-3,4,5-triol is CC1COC2(CC1OC1OC(CO)C(O)C(O)C1O)OC1CC3C4CC(O)C56CC5CC(OC5OC(CO)C(O)C(O)C5O)C6(C)C4CCC3(C)C1C2C.
What is the InChIKey of 2-(hydroxymethyl)-6-[19-hydroxy-5',7,9,13-tetramethyl-4'-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyspiro[5-oxahexacyclo[10.8.0.02,9.04,8.013,18.016,18]icosane-6,2'-oxane]-14-yl]oxyoxane-3,4,5-triol?
The InChIKey is IXTIGTAILAZZKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H62O15/c1-15-14-49-39(11-22(15)50-34-32(47)30(45)28(43)23(12-40)51-34)16(2)27-21(54-39)9-20-18-8-25(42)38-10-17(38)7-26(37(38,4)19(18)5-6-36(20,27)3)53-35-33(48)31(46)29(44)24(13-41)52-35/h15-35,40-48H,5-14H2,1-4H3.
What are the key properties of 2-(hydroxymethyl)-6-[19-hydroxy-5',7,9,13-tetramethyl-4'-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyspiro[5-oxahexacyclo[10.8.0.02,9.04,8.013,18.016,18]icosane-6,2'-oxane]-14-yl]oxyoxane-3,4,5-triol?
2-(hydroxymethyl)-6-[19-hydroxy-5',7,9,13-tetramethyl-4'-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyspiro[5-oxahexacyclo[10.8.0.02,9.04,8.013,18.016,18]icosane-6,2'-oxane]-14-yl]oxyoxane-3,4,5-triol has a molecular weight of 770.91 g/mol, XLogP of -1.01, 6 rotatable bonds, 9 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(hydroxymethyl)-6-[19-hydroxy-5',7,9,13-tetramethyl-4'-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyspiro[5-oxahexacyclo[10.8.0.02,9.04,8.013,18.016,18]icosane-6,2'-oxane]-14-yl]oxyoxane-3,4,5-triol is sourced from PubChem (CID 162898767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).