2-[6-[4-hydroxy-6-[4-methoxy-6-[4-methoxy-2-methyl-6-[(10,14,16-trimethyl-17,20,21-trioxahexacyclo[14.4.1.01,14.02,11.05,10.015,19]henicos-4-en-7-yl)oxy]oxan-3-yl]oxy-2-methyloxan-3-yl]oxy-2-methyloxan-3-yl]oxy-4-methoxy-2-methyloxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol

C54H86O21 — CID 72987970

IUPAC2-[6-[4-hydroxy-6-[4-methoxy-6-[4-methoxy-2-methyl-6-[(10,14,16-trimethyl-17,20,21-trioxahexacyclo[14.4.1.01,14.02,11.05,10.015,19]henicos-4-en-7-yl)oxy]oxan-3-yl]oxy-2-methyloxan-3-yl]oxy-2-methyloxan-3-yl]oxy-4-methoxy-2-methyloxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
SMILESCOC1CC(OC2C(C)OC(OC3CCC4(C)C(=CCC5C4CCC4(C)C6C7COC6(C)OC54O7)C3)CC2OC)OC(C)C1OC1CC(O)C(OC2CC(OC)C(OC3OC(CO)C(O)C(O)C3O)C(C)O2)C(C)O1
InChIInChI=1S/C54H86O21/c1-24-45(70-40-21-35(62-10)48(27(4)67-40)73-50-44(59)43(58)42(57)36(22-55)69-50)32(56)18-38(64-24)71-46-26(3)66-41(20-34(46)61-9)72-47-25(2)65-39(19-33(47)60-8)68-29-13-15-51(5)28(17-29)11-12-31-30(51)14-16-52(6)49-37-23-63-53(49,7)75-54(31,52)74-37/h11,24-27,29-50,55-59H,12-23H2,1-10H3
InChIKeyJIDYURUWGPRRGE-UHFFFAOYSA-N
MW1071.26 g/mol
LogP2.70
Rot. Bonds14

About 2-[6-[4-hydroxy-6-[4-methoxy-6-[4-methoxy-2-methyl-6-[(10,14,16-trimethyl-17,20,21-trioxahexacyclo[14.4.1.01,14.02,11.05,10.015,19]henicos-4-en-7-yl)oxy]oxan-3-yl]oxy-2-methyloxan-3-yl]oxy-2-methyloxan-3-yl]oxy-4-methoxy-2-methyloxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol

2-[6-[4-hydroxy-6-[4-methoxy-6-[4-methoxy-2-methyl-6-[(10,14,16-trimethyl-17,20,21-trioxahexacyclo[14.4.1.01,14.02,11.05,10.015,19]henicos-4-en-7-yl)oxy]oxan-3-yl]oxy-2-methyloxan-3-yl]oxy-2-methyloxan-3-yl]oxy-4-methoxy-2-methyloxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol (PubChem CID 72987970) has the molecular formula C54H86O21 and a molecular weight of 1071.26 g/mol. Its IUPAC name is 2-[6-[4-hydroxy-6-[4-methoxy-6-[4-methoxy-2-methyl-6-[(10,14,16-trimethyl-17,20,21-trioxahexacyclo[14.4.1.01,14.02,11.05,10.015,19]henicos-4-en-7-yl)oxy]oxan-3-yl]oxy-2-methyloxan-3-yl]oxy-2-methyloxan-3-yl]oxy-4-methoxy-2-methyloxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol.

Molecular Properties

Compound Name2-[6-[4-hydroxy-6-[4-methoxy-6-[4-methoxy-2-methyl-6-[(10,14,16-trimethyl-17,20,21-trioxahexacyclo[14.4.1.01,14.02,11.05,10.015,19]henicos-4-en-7-yl)oxy]oxan-3-yl]oxy-2-methyloxan-3-yl]oxy-2-methyloxan-3-yl]oxy-4-methoxy-2-methyloxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
PubChem CID72987970
Molecular FormulaC54H86O21
Molecular Weight1071.26 g/mol
Exact Mass1070.57
IUPAC Name2-[6-[4-hydroxy-6-[4-methoxy-6-[4-methoxy-2-methyl-6-[(10,14,16-trimethyl-17,20,21-trioxahexacyclo[14.4.1.01,14.02,11.05,10.015,19]henicos-4-en-7-yl)oxy]oxan-3-yl]oxy-2-methyloxan-3-yl]oxy-2-methyloxan-3-yl]oxy-4-methoxy-2-methyloxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
SMILESCOC1CC(OC2C(C)OC(OC3CCC4(C)C(=CCC5C4CCC4(C)C6C7COC6(C)OC54O7)C3)CC2OC)OC(C)C1OC1CC(O)C(OC2CC(OC)C(OC3OC(CO)C(O)C(O)C3O)C(C)O2)C(C)O1
InChIInChI=1S/C54H86O21/c1-24-45(70-40-21-35(62-10)48(27(4)67-40)73-50-44(59)43(58)42(57)36(22-55)69-50)32(56)18-38(64-24)71-46-26(3)66-41(20-34(46)61-9)72-47-25(2)65-39(19-33(47)60-8)68-29-13-15-51(5)28(17-29)11-12-31-30(51)14-16-52(6)49-37-23-63-53(49,7)75-54(31,52)74-37/h11,24-27,29-50,55-59H,12-23H2,1-10H3
InChIKeyJIDYURUWGPRRGE-UHFFFAOYSA-N
XLogP2.70
TPSA248.83 Ų
H-Bond Donors5
H-Bond Acceptors21
Rotatable Bonds14
Heavy Atoms75
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001071.26
LogP ≤ 52.70
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1021

Computed Properties (RDKit)

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

Analyze 2-[6-[4-hydroxy-6-[4-methoxy-6-[4-methoxy-2-methyl-6-[(10,14,16-trimethyl-17,20,21-trioxahexacyclo[14.4.1.01,14.02,11.05,10.015,19]henicos-4-en-7-yl)oxy]oxan-3-yl]oxy-2-methyloxan-3-yl]oxy-2-methyloxan-3-yl]oxy-4-methoxy-2-methyloxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2S,3R,4S,5S,6R)-2-[(2R,3R,4R,6S)-6-[(2R,3S,4R,6S)-4-hydroxy-6-[(2R,3R,4S,6S)-4-methoxy-6-[(2R,3R,4S,6R)-4-methoxy-2-methyl-6-[[(1S,2R,7S,10R,11S,14R,15R,16S,19S)-10,14,16-trimethyl-17,20,21-trioxahexacyclo[14.4.1.01,14.02,11.05,10.015,19]henicos-4-en-7-yl]oxy]oxan-3-yl]oxy-2-methyloxan-3-yl]oxy-2-methyloxan-3-yl]oxy-4-methoxy-2-methyloxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 11506287
[(1S,2R,7S,10S,11S,14R,15R,16R,19S)-7-[(2R,4R,5S)-4-hydroxy-5-[(2S,4R,5R)-5-[(2S,4R,5R)-5-[(2S,4R,5R)-3-hydroxy-4-methoxy-6-methyl-5-[(2S,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-14,16-dimethyl-17,20,21-trioxahexacyclo[14.4.1.01,14.02,11.05,10.015,19]henicos-4-en-10-yl]methyl acetate
CID 163077988
2-[6-[6-[6-[[10-(hydroxymethyl)-14,16-dimethyl-17,20,21-trioxahexacyclo[14.4.1.01,14.02,11.05,10.015,19]henicos-4-en-7-yl]oxy]-4-methoxy-2-methyloxan-3-yl]oxy-4-methoxy-2-methyloxan-3-yl]oxy-4-methoxy-2-methyloxan-3-yl]oxy-4-methoxy-6-methyloxane-3,5-diol
CID 72955984
[(1S,2R,7S,10S,11S,14R,15R,16R,19S)-7-[5-[5-[5-(3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl)oxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-4-hydroxy-6-methyloxan-2-yl]oxy-14,16-dimethyl-17,20,21-trioxahexacyclo[14.4.1.01,14.02,11.05,10.015,19]henicos-4-en-10-yl]methyl acetate
CID 162985260
8-[5-[5-[5-[5-[3,4-dihydroxy-6-(hydroxymethyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-4-hydroxy-6-methyloxan-2-yl]oxy-5,19-dimethyl-15,18,20-trioxapentacyclo[14.5.1.04,13.05,10.019,22]docosa-1(21),10-dien-14-one
CID 163077307
(4S,5R,8S,13R,16S,19R,22R)-8-[(2R,4R,5R,6R)-5-[(2S,4R,5S,6R)-5-[(2R,4R,5S,6S)-5-[(2S,4R,5R,6R)-5-[(2S,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-4-hydroxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-5,19-dimethyl-15,18,20-trioxapentacyclo[14.5.1.04,13.05,10.019,22]docosa-1(21),10-dien-14-one
CID 162899441
(4S,5R,8S,13R,19R,22R)-8-[(2S,4R,5R,6R)-5-[(2S,4S,5S,6R)-5-[(2S,4R,5S,6S)-5-[(2S,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-4-hydroxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-5,19-dimethyl-15,18,20-trioxapentacyclo[14.5.1.04,13.05,10.019,22]docosa-1(21),10-dien-14-one
CID 44584801
3-[(3S,10R,13R,14S,17R)-14-hydroxy-3-[(2R,4S,5S,6S)-4-methoxy-6-methyl-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyoxan-2-yl]oxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]-2H-furan-5-one
CID 45359905
1-[(3R,8S,9R,10R,11R,12R,13R,14R,17S)-11,12,14-trihydroxy-3-[(2R,4R,5R,6R)-5-[(2S,4R,5R,6R)-5-[(2R,3S,4S,5S,6S)-3-hydroxy-4-methoxy-6-methyl-5-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]ethanone
CID 162886858
1-[(3S,8S,9S,10R,11R,13R,14R,17S)-8,11,14-trihydroxy-3-[(2R,4S,5R,6R)-4-methoxy-5-[(2S,4S,5R,6R)-4-methoxy-5-[(2S,4R,5S,6R)-4-methoxy-6-methyl-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-10,13-dimethyl-2,3,4,7,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone
CID 44818153
(1S,2R,7S,10R,11S,14R,15R)-10,14,16-trimethyl-17,20,21-trioxahexacyclo[14.4.1.01,14.02,11.05,10.015,19]henicos-4-en-7-ol
CID 132553533
[(3S,8R,9S,10R,12R,13S,14S,17S)-17-acetyl-14-hydroxy-3-[(2R,4S,5R,6R)-5-[(2S,4S,5R,6R)-5-[(2S,3R,4R,5R,6R)-3-hydroxy-4-methoxy-5-[(2S,4R,5R,6R)-4-methoxy-6-methyl-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-12-yl] (E)-2-methylbut-2-enoate
CID 16733114

Frequently Asked Questions

What is the IUPAC name of 2-[6-[4-hydroxy-6-[4-methoxy-6-[4-methoxy-2-methyl-6-[(10,14,16-trimethyl-17,20,21-trioxahexacyclo[14.4.1.01,14.02,11.05,10.015,19]henicos-4-en-7-yl)oxy]oxan-3-yl]oxy-2-methyloxan-3-yl]oxy-2-methyloxan-3-yl]oxy-4-methoxy-2-methyloxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol?
The IUPAC name of 2-[6-[4-hydroxy-6-[4-methoxy-6-[4-methoxy-2-methyl-6-[(10,14,16-trimethyl-17,20,21-trioxahexacyclo[14.4.1.01,14.02,11.05,10.015,19]henicos-4-en-7-yl)oxy]oxan-3-yl]oxy-2-methyloxan-3-yl]oxy-2-methyloxan-3-yl]oxy-4-methoxy-2-methyloxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol (CID 72987970) is 2-[6-[4-hydroxy-6-[4-methoxy-6-[4-methoxy-2-methyl-6-[(10,14,16-trimethyl-17,20,21-trioxahexacyclo[14.4.1.01,14.02,11.05,10.015,19]henicos-4-en-7-yl)oxy]oxan-3-yl]oxy-2-methyloxan-3-yl]oxy-2-methyloxan-3-yl]oxy-4-methoxy-2-methyloxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol.
What is the SMILES notation for 2-[6-[4-hydroxy-6-[4-methoxy-6-[4-methoxy-2-methyl-6-[(10,14,16-trimethyl-17,20,21-trioxahexacyclo[14.4.1.01,14.02,11.05,10.015,19]henicos-4-en-7-yl)oxy]oxan-3-yl]oxy-2-methyloxan-3-yl]oxy-2-methyloxan-3-yl]oxy-4-methoxy-2-methyloxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol?
The canonical SMILES for 2-[6-[4-hydroxy-6-[4-methoxy-6-[4-methoxy-2-methyl-6-[(10,14,16-trimethyl-17,20,21-trioxahexacyclo[14.4.1.01,14.02,11.05,10.015,19]henicos-4-en-7-yl)oxy]oxan-3-yl]oxy-2-methyloxan-3-yl]oxy-2-methyloxan-3-yl]oxy-4-methoxy-2-methyloxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol is COC1CC(OC2C(C)OC(OC3CCC4(C)C(=CCC5C4CCC4(C)C6C7COC6(C)OC54O7)C3)CC2OC)OC(C)C1OC1CC(O)C(OC2CC(OC)C(OC3OC(CO)C(O)C(O)C3O)C(C)O2)C(C)O1.
What is the InChIKey of 2-[6-[4-hydroxy-6-[4-methoxy-6-[4-methoxy-2-methyl-6-[(10,14,16-trimethyl-17,20,21-trioxahexacyclo[14.4.1.01,14.02,11.05,10.015,19]henicos-4-en-7-yl)oxy]oxan-3-yl]oxy-2-methyloxan-3-yl]oxy-2-methyloxan-3-yl]oxy-4-methoxy-2-methyloxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol?
The InChIKey is JIDYURUWGPRRGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H86O21/c1-24-45(70-40-21-35(62-10)48(27(4)67-40)73-50-44(59)43(58)42(57)36(22-55)69-50)32(56)18-38(64-24)71-46-26(3)66-41(20-34(46)61-9)72-47-25(2)65-39(19-33(47)60-8)68-29-13-15-51(5)28(17-29)11-12-31-30(51)14-16-52(6)49-37-23-63-53(49,7)75-54(31,52)74-37/h11,24-27,29-50,55-59H,12-23H2,1-10H3.
What are the key properties of 2-[6-[4-hydroxy-6-[4-methoxy-6-[4-methoxy-2-methyl-6-[(10,14,16-trimethyl-17,20,21-trioxahexacyclo[14.4.1.01,14.02,11.05,10.015,19]henicos-4-en-7-yl)oxy]oxan-3-yl]oxy-2-methyloxan-3-yl]oxy-2-methyloxan-3-yl]oxy-4-methoxy-2-methyloxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol?
2-[6-[4-hydroxy-6-[4-methoxy-6-[4-methoxy-2-methyl-6-[(10,14,16-trimethyl-17,20,21-trioxahexacyclo[14.4.1.01,14.02,11.05,10.015,19]henicos-4-en-7-yl)oxy]oxan-3-yl]oxy-2-methyloxan-3-yl]oxy-2-methyloxan-3-yl]oxy-4-methoxy-2-methyloxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol has a molecular weight of 1071.26 g/mol, XLogP of 2.70, 14 rotatable bonds, 5 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-[4-hydroxy-6-[4-methoxy-6-[4-methoxy-2-methyl-6-[(10,14,16-trimethyl-17,20,21-trioxahexacyclo[14.4.1.01,14.02,11.05,10.015,19]henicos-4-en-7-yl)oxy]oxan-3-yl]oxy-2-methyloxan-3-yl]oxy-2-methyloxan-3-yl]oxy-4-methoxy-2-methyloxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol is sourced from PubChem (CID 72987970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).