(22R)-8-[(2R,3R,4R,5R,6R)-5-[(2S,3R,4R,5R,6R)-5-[(2S,3R,4S,5R,6R)-3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl]oxy-3-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-3-hydroxy-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

C42H64O17 — CID 56833074

IUPAC(22R)-8-[(2R,3R,4R,5R,6R)-5-[(2S,3R,4R,5R,6R)-5-[(2S,3R,4S,5R,6R)-3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl]oxy-3-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-3-hydroxy-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
SMILESCOC1[C@@H](O)[C@H](O[C@H]2[C@H](OC)[C@@H](O)[C@H](O[C@H]3[C@H](OC)[C@@H](O)[C@H](OC4CCC5(C)C(=CCC6C(=O)OC7COC8(C)OC=C(CCC65)[C@H]78)C4)O[C@@H]3C)O[C@@H]2C)O[C@H](C)[C@H]1O
InChIInChI=1S/C42H64O17/c1-18-28(43)34(48-6)29(44)39(53-18)58-33-20(3)55-40(31(46)36(33)50-8)59-32-19(2)54-38(30(45)35(32)49-7)56-23-13-14-41(4)22(15-23)10-11-24-25(41)12-9-21-16-51-42(5)27(21)26(17-52-42)57-37(24)47/h10,16,18-20,23-36,38-40,43-46H,9,11-15,17H2,1-8H3/t18-,19-,20-,23?,24?,25?,26?,27-,28-,29-,30-,31-,32-,33-,34?,35-,36-,38+,39+,40+,41?,42?/m1/s1
InChIKeyNTAVXNMLGPRKNO-IIMRZHIVSA-N
MW840.96 g/mol
LogP1.60
Rot. Bonds9

About (22R)-8-[(2R,3R,4R,5R,6R)-5-[(2S,3R,4R,5R,6R)-5-[(2S,3R,4S,5R,6R)-3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl]oxy-3-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-3-hydroxy-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

(22R)-8-[(2R,3R,4R,5R,6R)-5-[(2S,3R,4R,5R,6R)-5-[(2S,3R,4S,5R,6R)-3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl]oxy-3-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-3-hydroxy-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 (PubChem CID 56833074) has the molecular formula C42H64O17 and a molecular weight of 840.96 g/mol. Its IUPAC name is (22R)-8-[(2R,3R,4R,5R,6R)-5-[(2S,3R,4R,5R,6R)-5-[(2S,3R,4S,5R,6R)-3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl]oxy-3-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-3-hydroxy-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.

Molecular Properties

Compound Name(22R)-8-[(2R,3R,4R,5R,6R)-5-[(2S,3R,4R,5R,6R)-5-[(2S,3R,4S,5R,6R)-3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl]oxy-3-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-3-hydroxy-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
PubChem CID56833074
Molecular FormulaC42H64O17
Molecular Weight840.96 g/mol
Exact Mass840.41
IUPAC Name(22R)-8-[(2R,3R,4R,5R,6R)-5-[(2S,3R,4R,5R,6R)-5-[(2S,3R,4S,5R,6R)-3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl]oxy-3-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-3-hydroxy-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
SMILESCOC1[C@@H](O)[C@H](O[C@H]2[C@H](OC)[C@@H](O)[C@H](O[C@H]3[C@H](OC)[C@@H](O)[C@H](OC4CCC5(C)C(=CCC6C(=O)OC7COC8(C)OC=C(CCC65)[C@H]78)C4)O[C@@H]3C)O[C@@H]2C)O[C@H](C)[C@H]1O
InChIInChI=1S/C42H64O17/c1-18-28(43)34(48-6)29(44)39(53-18)58-33-20(3)55-40(31(46)36(33)50-8)59-32-19(2)54-38(30(45)35(32)49-7)56-23-13-14-41(4)22(15-23)10-11-24-25(41)12-9-21-16-51-42(5)27(21)26(17-52-42)57-37(24)47/h10,16,18-20,23-36,38-40,43-46H,9,11-15,17H2,1-8H3/t18-,19-,20-,23?,24?,25?,26?,27-,28-,29-,30-,31-,32-,33-,34?,35-,36-,38+,39+,40+,41?,42?/m1/s1
InChIKeyNTAVXNMLGPRKNO-IIMRZHIVSA-N
XLogP1.60
TPSA208.75 Ų
H-Bond Donors4
H-Bond Acceptors17
Rotatable Bonds9
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500840.96
LogP ≤ 51.60
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

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

Analyze (22R)-8-[(2R,3R,4R,5R,6R)-5-[(2S,3R,4R,5R,6R)-5-[(2S,3R,4S,5R,6R)-3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl]oxy-3-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-3-hydroxy-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 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

8-[5-(4,5-dihydroxy-6-methyloxan-2-yl)oxy-3-hydroxy-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 163130181
(4S,5R,8S,13R,16R,19S,22S)-8-[(2S,3S,4S,5S,6S)-3-hydroxy-5-[(2S,4R,5R,6R)-5-[(2S,4R,5R,6R)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-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 162951349
(4S,5R,8S,13R,16S,19R,22R)-8-[(2R,3R,4R,5R,6R)-3-hydroxy-5-[(2S,4S,5S,6S)-5-[(2S,4S,5R,6R)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-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 162951346
(4S,5R,7R,8R,13R,16S,19R,22R)-8-[(2S,3R,4S,5R,6R)-3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl]oxy-7-hydroxy-5,19-dimethyl-15,18,20-trioxapentacyclo[14.5.1.04,13.05,10.019,22]docosa-1(21),10-dien-14-one
CID 102158659
(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
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,7R,8R,13R,16S,19R,22R)-7-hydroxy-8-[(2S,4R,5R,6R)-5-[(2S,4R,5S,6R)-4-hydroxy-5-[(2S,4S,5R,6R)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-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 102406153
(1R,2S,7S,10R,11S,13R,15S,16R,19R)-7-[(2S,3R,4S,5S,6R)-3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl]oxy-10,15,19-trimethyl-14-oxapentacyclo[11.5.1.02,11.05,10.016,19]nonadec-4-ene-12,18-dione
CID 162972681
(3R,4S,5R,7R,8R,13S,16S,19R,22R)-3,7,8-trihydroxy-5,19-dimethyl-15,18,20-trioxapentacyclo[14.5.1.04,13.05,10.019,22]docosa-1(21),10-dien-14-one
CID 163030626
(1E,4R,5R,7S,8R,13S,16S,19R,21S,22R)-7,21-dihydroxy-8-[(2S,4R,5R,6R)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-5,19-dimethyl-15,18,20-trioxapentacyclo[14.5.1.04,13.05,10.019,22]docosa-1,10-dien-14-one
CID 162867349
(2S,3R,4R,5R,6R)-2-methyl-6-[[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[(1R)-1-[(3S,8R,9S,10R,13R,17S)-3-[(2R,3R,4R,5S,6R)-3-hydroxy-4-methoxy-6-methyl-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-10,13-dimethyl-2,3,4,7,8,9,11,12,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]ethoxy]oxan-2-yl]methoxy]oxane-3,4,5-triol
CID 100958808

Frequently Asked Questions

What is the IUPAC name of (22R)-8-[(2R,3R,4R,5R,6R)-5-[(2S,3R,4R,5R,6R)-5-[(2S,3R,4S,5R,6R)-3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl]oxy-3-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-3-hydroxy-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?
The IUPAC name of (22R)-8-[(2R,3R,4R,5R,6R)-5-[(2S,3R,4R,5R,6R)-5-[(2S,3R,4S,5R,6R)-3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl]oxy-3-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-3-hydroxy-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 56833074) is (22R)-8-[(2R,3R,4R,5R,6R)-5-[(2S,3R,4R,5R,6R)-5-[(2S,3R,4S,5R,6R)-3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl]oxy-3-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-3-hydroxy-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.
What is the SMILES notation for (22R)-8-[(2R,3R,4R,5R,6R)-5-[(2S,3R,4R,5R,6R)-5-[(2S,3R,4S,5R,6R)-3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl]oxy-3-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-3-hydroxy-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?
The canonical SMILES for (22R)-8-[(2R,3R,4R,5R,6R)-5-[(2S,3R,4R,5R,6R)-5-[(2S,3R,4S,5R,6R)-3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl]oxy-3-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-3-hydroxy-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 is COC1[C@@H](O)[C@H](O[C@H]2[C@H](OC)[C@@H](O)[C@H](O[C@H]3[C@H](OC)[C@@H](O)[C@H](OC4CCC5(C)C(=CCC6C(=O)OC7COC8(C)OC=C(CCC65)[C@H]78)C4)O[C@@H]3C)O[C@@H]2C)O[C@H](C)[C@H]1O.
What is the InChIKey of (22R)-8-[(2R,3R,4R,5R,6R)-5-[(2S,3R,4R,5R,6R)-5-[(2S,3R,4S,5R,6R)-3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl]oxy-3-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-3-hydroxy-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?
The InChIKey is NTAVXNMLGPRKNO-IIMRZHIVSA-N. The full InChI is InChI=1S/C42H64O17/c1-18-28(43)34(48-6)29(44)39(53-18)58-33-20(3)55-40(31(46)36(33)50-8)59-32-19(2)54-38(30(45)35(32)49-7)56-23-13-14-41(4)22(15-23)10-11-24-25(41)12-9-21-16-51-42(5)27(21)26(17-52-42)57-37(24)47/h10,16,18-20,23-36,38-40,43-46H,9,11-15,17H2,1-8H3/t18-,19-,20-,23?,24?,25?,26?,27-,28-,29-,30-,31-,32-,33-,34?,35-,36-,38+,39+,40+,41?,42?/m1/s1.
What are the key properties of (22R)-8-[(2R,3R,4R,5R,6R)-5-[(2S,3R,4R,5R,6R)-5-[(2S,3R,4S,5R,6R)-3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl]oxy-3-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-3-hydroxy-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?
(22R)-8-[(2R,3R,4R,5R,6R)-5-[(2S,3R,4R,5R,6R)-5-[(2S,3R,4S,5R,6R)-3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl]oxy-3-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-3-hydroxy-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 has a molecular weight of 840.96 g/mol, XLogP of 1.60, 9 rotatable bonds, 4 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for (22R)-8-[(2R,3R,4R,5R,6R)-5-[(2S,3R,4R,5R,6R)-5-[(2S,3R,4S,5R,6R)-3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl]oxy-3-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-3-hydroxy-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 is sourced from PubChem (CID 56833074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).