[2-[4,5-dihydroxy-2-[(18-hydroxy-6,10,14,15,20,20-hexamethyl-22-oxo-21-oxahexacyclo[17.3.2.01,18.02,15.05,14.06,11]tetracosan-10-yl)methoxy]-6-(hydroxymethyl)oxan-3-yl]oxy-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl] acetate

C43H68O14 — CID 85184786

IUPAC[2-[4,5-dihydroxy-2-[(18-hydroxy-6,10,14,15,20,20-hexamethyl-22-oxo-21-oxahexacyclo[17.3.2.01,18.02,15.05,14.06,11]tetracosan-10-yl)methoxy]-6-(hydroxymethyl)oxan-3-yl]oxy-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl] acetate
SMILESCC(=O)OC1C(OC2C(OCC3(C)CCCC4(C)C3CCC3(C)C4CCC4C3(C)CCC3(O)C5CCC43C(=O)OC5(C)C)OC(CO)C(O)C2O)OC(CO)C1O
InChIInChI=1S/C43H68O14/c1-22(46)53-32-30(48)24(20-45)55-35(32)56-33-31(49)29(47)23(19-44)54-34(33)52-21-38(4)13-8-14-39(5)26(38)11-15-40(6)27(39)9-10-28-41(40,7)17-18-43(51)25-12-16-42(28,43)36(50)57-37(25,2)3/h23-35,44-45,47-49,51H,8-21H2,1-7H3
InChIKeyZIMXRVOACQZQBJ-UHFFFAOYSA-N
MW809.00 g/mol
LogP2.74
Rot. Bonds8

About [2-[4,5-dihydroxy-2-[(18-hydroxy-6,10,14,15,20,20-hexamethyl-22-oxo-21-oxahexacyclo[17.3.2.01,18.02,15.05,14.06,11]tetracosan-10-yl)methoxy]-6-(hydroxymethyl)oxan-3-yl]oxy-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl] acetate

[2-[4,5-dihydroxy-2-[(18-hydroxy-6,10,14,15,20,20-hexamethyl-22-oxo-21-oxahexacyclo[17.3.2.01,18.02,15.05,14.06,11]tetracosan-10-yl)methoxy]-6-(hydroxymethyl)oxan-3-yl]oxy-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl] acetate (PubChem CID 85184786) has the molecular formula C43H68O14 and a molecular weight of 809.00 g/mol. Its IUPAC name is [2-[4,5-dihydroxy-2-[(18-hydroxy-6,10,14,15,20,20-hexamethyl-22-oxo-21-oxahexacyclo[17.3.2.01,18.02,15.05,14.06,11]tetracosan-10-yl)methoxy]-6-(hydroxymethyl)oxan-3-yl]oxy-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl] acetate.

Molecular Properties

Compound Name[2-[4,5-dihydroxy-2-[(18-hydroxy-6,10,14,15,20,20-hexamethyl-22-oxo-21-oxahexacyclo[17.3.2.01,18.02,15.05,14.06,11]tetracosan-10-yl)methoxy]-6-(hydroxymethyl)oxan-3-yl]oxy-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl] acetate
PubChem CID85184786
Molecular FormulaC43H68O14
Molecular Weight809.00 g/mol
Exact Mass808.46
IUPAC Name[2-[4,5-dihydroxy-2-[(18-hydroxy-6,10,14,15,20,20-hexamethyl-22-oxo-21-oxahexacyclo[17.3.2.01,18.02,15.05,14.06,11]tetracosan-10-yl)methoxy]-6-(hydroxymethyl)oxan-3-yl]oxy-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl] acetate
SMILESCC(=O)OC1C(OC2C(OCC3(C)CCCC4(C)C3CCC3(C)C4CCC4C3(C)CCC3(O)C5CCC43C(=O)OC5(C)C)OC(CO)C(O)C2O)OC(CO)C1O
InChIInChI=1S/C43H68O14/c1-22(46)53-32-30(48)24(20-45)55-35(32)56-33-31(49)29(47)23(19-44)54-34(33)52-21-38(4)13-8-14-39(5)26(38)11-15-40(6)27(39)9-10-28-41(40,7)17-18-43(51)25-12-16-42(28,43)36(50)57-37(25,2)3/h23-35,44-45,47-49,51H,8-21H2,1-7H3
InChIKeyZIMXRVOACQZQBJ-UHFFFAOYSA-N
XLogP2.74
TPSA210.90 Ų
H-Bond Donors6
H-Bond Acceptors14
Rotatable Bonds8
Heavy Atoms57
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500809.00
LogP ≤ 52.74
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1014

Analyze [2-[4,5-dihydroxy-2-[(18-hydroxy-6,10,14,15,20,20-hexamethyl-22-oxo-21-oxahexacyclo[17.3.2.01,18.02,15.05,14.06,11]tetracosan-10-yl)methoxy]-6-(hydroxymethyl)oxan-3-yl]oxy-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl] acetate with MolForge

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Related Compounds

10-[[3-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-4,5-dihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxymethyl]-18-hydroxy-6,10,14,15,20,20-hexamethyl-21-oxahexacyclo[17.3.2.01,18.02,15.05,14.06,11]tetracosan-22-one
CID 14727350
(1S,2S,5R,6R,10S,11R,14R,15R,18R,19S,20R)-10-[[(2R,3R,4S,5S,6R)-3-[(2S,3R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-4,5-dihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxymethyl]-18-hydroxy-6,10,14,15,20-pentamethyl-22-oxo-21-oxahexacyclo[17.3.2.01,18.02,15.05,14.06,11]tetracosane-20-carboxylic acid
CID 102062647
(1S,2S,5R,6R,9S,10S,11R,14R,15R,18R,19S)-9-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-18-hydroxy-10-(hydroxymethyl)-6,10,14,15,20,20-hexamethyl-21-oxahexacyclo[17.3.2.01,18.02,15.05,14.06,11]tetracosan-22-one
CID 101073297
(2R,3S,4S,5S,6R)-2-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-2-[[(1S,4S,5R,9S,10R,13R,14S)-14-hydroxy-14-(hydroxymethyl)-5,9-dimethyl-5-tetracyclo[11.2.1.01,10.04,9]hexadecanyl]methoxy]-6-(hydroxymethyl)oxan-3-yl]oxy-6-methyloxane-3,4,5-triol
CID 102023185
[4-acetyloxy-5-[(3-ethenyl-3,4a,7,10a-tetramethyl-2,5,6,6a,8,9,10,10b-octahydro-1H-benzo[f]chromen-7-yl)methoxy]-3-hydroxyoxolan-2-yl]methyl acetate
CID 73046469
(1R,2S,5R,6R,9S,10S,14R,15R,18S,19S)-9-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-10-(hydroxymethyl)-6,10,14,15,20,20-hexamethyl-21-oxahexacyclo[17.3.2.01,18.02,15.05,14.06,11]tetracosan-22-one
CID 10676789
[(2R,3S,4R,5R,6R)-4,5-dihydroxy-6-[[(1S,4S,5R,9S,10R,13R,14R)-14-hydroxy-14-(hydroxymethyl)-5,9-dimethyl-5-tetracyclo[11.2.1.01,10.04,9]hexadecanyl]methoxy]-3-methoxyoxan-2-yl]methyl acetate
CID 163075438
(2S,3R,4R,5R,6S)-2-[(2R,3R,4S,5S,6R)-2-[[(1R,4aR,5S,8aS)-5-[(3S)-3-hydroxy-3-methylpent-4-enyl]-1,4a-dimethyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalen-1-yl]methoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-6-methyloxane-3,4,5-triol
CID 162924368
[4,5-dihydroxy-6-(hydroxymethyl)-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl] (1R,4S,5R,9S,10R)-13-[5-hydroxy-6-[[5-hydroxy-6-(hydroxymethyl)-3,4-bis[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]oxan-2-yl]oxymethyl]-3,4-bis[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]oxan-2-yl]oxy-5,9-dimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylate
CID 130466436
[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1S,4S,5R,9S,10R,13R,14S)-14-(acetyloxymethyl)-14-hydroxy-5,9-dimethyltetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylate
CID 102501426
[(2R,4S,5S)-4,5-dihydroxy-2-[[(3S,4S,6R)-3,4,5,6-tetrahydroxyoxan-2-yl]methoxy]-6-[[(2R,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-3-yl] acetate
CID 156595905
[(2R,4R,5S)-2-[(3S,4S,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-[(3S,4S,6S)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxan-3-yl]oxy-4-hydroxy-6-(hydroxymethyl)-5-[(2R,4R,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl] acetate
CID 71217101

Frequently Asked Questions

What is the IUPAC name of [2-[4,5-dihydroxy-2-[(18-hydroxy-6,10,14,15,20,20-hexamethyl-22-oxo-21-oxahexacyclo[17.3.2.01,18.02,15.05,14.06,11]tetracosan-10-yl)methoxy]-6-(hydroxymethyl)oxan-3-yl]oxy-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl] acetate?
The IUPAC name of [2-[4,5-dihydroxy-2-[(18-hydroxy-6,10,14,15,20,20-hexamethyl-22-oxo-21-oxahexacyclo[17.3.2.01,18.02,15.05,14.06,11]tetracosan-10-yl)methoxy]-6-(hydroxymethyl)oxan-3-yl]oxy-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl] acetate (CID 85184786) is [2-[4,5-dihydroxy-2-[(18-hydroxy-6,10,14,15,20,20-hexamethyl-22-oxo-21-oxahexacyclo[17.3.2.01,18.02,15.05,14.06,11]tetracosan-10-yl)methoxy]-6-(hydroxymethyl)oxan-3-yl]oxy-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl] acetate.
What is the SMILES notation for [2-[4,5-dihydroxy-2-[(18-hydroxy-6,10,14,15,20,20-hexamethyl-22-oxo-21-oxahexacyclo[17.3.2.01,18.02,15.05,14.06,11]tetracosan-10-yl)methoxy]-6-(hydroxymethyl)oxan-3-yl]oxy-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl] acetate?
The canonical SMILES for [2-[4,5-dihydroxy-2-[(18-hydroxy-6,10,14,15,20,20-hexamethyl-22-oxo-21-oxahexacyclo[17.3.2.01,18.02,15.05,14.06,11]tetracosan-10-yl)methoxy]-6-(hydroxymethyl)oxan-3-yl]oxy-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl] acetate is CC(=O)OC1C(OC2C(OCC3(C)CCCC4(C)C3CCC3(C)C4CCC4C3(C)CCC3(O)C5CCC43C(=O)OC5(C)C)OC(CO)C(O)C2O)OC(CO)C1O.
What is the InChIKey of [2-[4,5-dihydroxy-2-[(18-hydroxy-6,10,14,15,20,20-hexamethyl-22-oxo-21-oxahexacyclo[17.3.2.01,18.02,15.05,14.06,11]tetracosan-10-yl)methoxy]-6-(hydroxymethyl)oxan-3-yl]oxy-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl] acetate?
The InChIKey is ZIMXRVOACQZQBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H68O14/c1-22(46)53-32-30(48)24(20-45)55-35(32)56-33-31(49)29(47)23(19-44)54-34(33)52-21-38(4)13-8-14-39(5)26(38)11-15-40(6)27(39)9-10-28-41(40,7)17-18-43(51)25-12-16-42(28,43)36(50)57-37(25,2)3/h23-35,44-45,47-49,51H,8-21H2,1-7H3.
What are the key properties of [2-[4,5-dihydroxy-2-[(18-hydroxy-6,10,14,15,20,20-hexamethyl-22-oxo-21-oxahexacyclo[17.3.2.01,18.02,15.05,14.06,11]tetracosan-10-yl)methoxy]-6-(hydroxymethyl)oxan-3-yl]oxy-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl] acetate?
[2-[4,5-dihydroxy-2-[(18-hydroxy-6,10,14,15,20,20-hexamethyl-22-oxo-21-oxahexacyclo[17.3.2.01,18.02,15.05,14.06,11]tetracosan-10-yl)methoxy]-6-(hydroxymethyl)oxan-3-yl]oxy-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl] acetate has a molecular weight of 809.00 g/mol, XLogP of 2.74, 8 rotatable bonds, 6 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4,5-dihydroxy-2-[(18-hydroxy-6,10,14,15,20,20-hexamethyl-22-oxo-21-oxahexacyclo[17.3.2.01,18.02,15.05,14.06,11]tetracosan-10-yl)methoxy]-6-(hydroxymethyl)oxan-3-yl]oxy-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl] acetate is sourced from PubChem (CID 85184786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).