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

C39H64O15 — CID 85143831

IUPAC2-[[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
SMILESCC1COC2(CC1OC1OC(COC3OC(CO)C(O)C(O)C3O)C(O)C(O)C1O)OC1CC3C4CCC5CC(O)CC(O)C5(C)C4CCC3(C)C1C2C
InChIInChI=1S/C39H64O15/c1-16-14-50-39(12-24(16)51-36-34(48)32(46)30(44)26(53-36)15-49-35-33(47)31(45)29(43)25(13-40)52-35)17(2)28-23(54-39)11-22-20-6-5-18-9-19(41)10-27(42)38(18,4)21(20)7-8-37(22,28)3/h16-36,40-48H,5-15H2,1-4H3
InChIKeySLOFALMFNGCPNN-UHFFFAOYSA-N
MW772.93 g/mol
LogP-0.62
Rot. Bonds6

About 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

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 (PubChem CID 85143831) has the molecular formula C39H64O15 and a molecular weight of 772.93 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[[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
PubChem CID85143831
Molecular FormulaC39H64O15
Molecular Weight772.93 g/mol
Exact Mass772.42
IUPAC Name2-[[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
SMILESCC1COC2(CC1OC1OC(COC3OC(CO)C(O)C(O)C3O)C(O)C(O)C1O)OC1CC3C4CCC5CC(O)CC(O)C5(C)C4CCC3(C)C1C2C
InChIInChI=1S/C39H64O15/c1-16-14-50-39(12-24(16)51-36-34(48)32(46)30(44)26(53-36)15-49-35-33(47)31(45)29(43)25(13-40)52-35)17(2)28-23(54-39)11-22-20-6-5-18-9-19(41)10-27(42)38(18,4)21(20)7-8-37(22,28)3/h16-36,40-48H,5-15H2,1-4H3
InChIKeySLOFALMFNGCPNN-UHFFFAOYSA-N
XLogP-0.62
TPSA237.45 Ų
H-Bond Donors9
H-Bond Acceptors15
Rotatable Bonds6
Heavy Atoms54
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500772.93
LogP ≤ 5-0.62
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1015

Analyze 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 with MolForge

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Related Compounds

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
5'-(hydroxymethyl)-7,9,13-trimethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-14,16-diol
CID 15559887
(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
(1S,2S,4S,5'R,6R,7S,8R,9S,12S,13R,14S,16S,18S)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-14,16-diol
CID 162970296
(2S,3S,4R,5S,6S)-2-[[(2S,3R,4R,5S,6R)-6-[(2S,3R,4S,5S,6S)-4,5-dihydroxy-2-(hydroxymethyl)-6-[(1S,2S,4R,5'S,6R,7R,8S,9S,12S,13S,16S,18R)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl]oxyoxan-3-yl]oxy-3,4-dihydroxy-5-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 162965257
(2R,3S,4R,5R,6S)-2-[(2S,3S,4R,5R,6S)-4,5-dihydroxy-6-(hydroxymethyl)-2-[(1R,2S,4S,5'S,6S,7S,8R,9R,12S,13R,15S,16S,18S)-15-hydroxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl]oxyoxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 162972539
(2S,3R,4S,5S,6R)-2-[(2R,3R,4S,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[(1S,2S,4S,6R,7S,8R,9S,12S,13S,14R,16R,18R)-14-hydroxy-7,9,13-trimethyl-5'-methylidenespiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl]oxyoxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 101243909
(2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[(1R,2S,4S,6R,7S,8R,9S,12S,13S,16S,18R)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl]oxyoxane-3,4,5-triol
CID 6325821
(2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[(1R,2S,4S,5'R,6R,7S,8R,9S,12S,13S,16S,18S)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl]oxyoxane-3,4,5-triol
CID 162166343
(2R,3R,4R,5R,6S)-2-[[(2R,3S,4S,5R,6S)-6-[(2R,3S,4R,5R,6R)-4,5-dihydroxy-6-[(1R,2S,4S,5'S,6R,7S,8R,9S,12S,13S,16S,18R)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl]oxy-2-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-6-methyloxane-3,4,5-triol
CID 102253062
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
(2S,3S,4S,5S,6R)-2-[(2S,3R,4S,5S,6S)-4,5-dihydroxy-6-[(1S,2R,4R,5'R,6S,7R,8S,9R,12R,13R,16S,18S)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl]oxy-2-[[(2R,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-3-yl]oxy-6-methyloxane-3,4,5-triol
CID 125040283

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC1COC2(CC1OC1OC(COC3OC(CO)C(O)C(O)C3O)C(O)C(O)C1O)OC1CC3C4CCC5CC(O)CC(O)C5(C)C4CCC3(C)C1C2C.
What is the InChIKey of 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?
The InChIKey is SLOFALMFNGCPNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H64O15/c1-16-14-50-39(12-24(16)51-36-34(48)32(46)30(44)26(53-36)15-49-35-33(47)31(45)29(43)25(13-40)52-35)17(2)28-23(54-39)11-22-20-6-5-18-9-19(41)10-27(42)38(18,4)21(20)7-8-37(22,28)3/h16-36,40-48H,5-15H2,1-4H3.
What are the key properties of 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?
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 has a molecular weight of 772.93 g/mol, XLogP of -0.62, 6 rotatable bonds, 9 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 85143831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).