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

C33H52O15 — CID 85143562

IUPAC14,15,16,17,18,20-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
SMILESCC1COC2(CC1OC1OC(CO)C(O)C(O)C1O)OC1CC3C4C(O)C(=O)C5(O)C(O)C(O)C(O)C(O)C5(C)C4CCC3(C)C1C2C
InChIInChI=1S/C33H52O15/c1-11-10-45-32(8-16(11)46-29-25(40)22(37)20(35)17(9-34)47-29)12(2)19-15(48-32)7-14-18-13(5-6-30(14,19)3)31(4)26(41)23(38)24(39)28(43)33(31,44)27(42)21(18)36/h11-26,28-29,34-41,43-44H,5-10H2,1-4H3
InChIKeyHRWWAAUAZDITCB-UHFFFAOYSA-N
MW688.76 g/mol
LogP-3.23
Rot. Bonds3

About 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

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 (PubChem CID 85143562) has the molecular formula C33H52O15 and a molecular weight of 688.76 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name14,15,16,17,18,20-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
PubChem CID85143562
Molecular FormulaC33H52O15
Molecular Weight688.76 g/mol
Exact Mass688.33
IUPAC Name14,15,16,17,18,20-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
SMILESCC1COC2(CC1OC1OC(CO)C(O)C(O)C1O)OC1CC3C4C(O)C(=O)C5(O)C(O)C(O)C(O)C(O)C5(C)C4CCC3(C)C1C2C
InChIInChI=1S/C33H52O15/c1-11-10-45-32(8-16(11)46-29-25(40)22(37)20(35)17(9-34)47-29)12(2)19-15(48-32)7-14-18-13(5-6-30(14,19)3)31(4)26(41)23(38)24(39)28(43)33(31,44)27(42)21(18)36/h11-26,28-29,34-41,43-44H,5-10H2,1-4H3
InChIKeyHRWWAAUAZDITCB-UHFFFAOYSA-N
XLogP-3.23
TPSA256.29 Ų
H-Bond Donors10
H-Bond Acceptors15
Rotatable Bonds3
Heavy Atoms48
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500688.76
LogP ≤ 5-3.23
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1015

Analyze 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 with MolForge

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Related Compounds

6,14,15,16,17,18,20-heptahydroxy-7,9,13-trimethyl-6-[3-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]but-3-enyl]-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosan-19-one
CID 163032176
(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-(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
[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
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,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
(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
[(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
[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
(6R,7S,9S,13R,15R,18R)-16-[(2S,5R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,5R)-5-hydroxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-[(2S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxyoxan-2-yl]oxy-15,18-dihydroxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-19-one
CID 127253717
(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
(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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC1COC2(CC1OC1OC(CO)C(O)C(O)C1O)OC1CC3C4C(O)C(=O)C5(O)C(O)C(O)C(O)C(O)C5(C)C4CCC3(C)C1C2C.
What is the InChIKey of 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?
The InChIKey is HRWWAAUAZDITCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H52O15/c1-11-10-45-32(8-16(11)46-29-25(40)22(37)20(35)17(9-34)47-29)12(2)19-15(48-32)7-14-18-13(5-6-30(14,19)3)31(4)26(41)23(38)24(39)28(43)33(31,44)27(42)21(18)36/h11-26,28-29,34-41,43-44H,5-10H2,1-4H3.
What are the key properties of 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?
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 has a molecular weight of 688.76 g/mol, XLogP of -3.23, 3 rotatable bonds, 10 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 85143562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).