(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

C53H82O24 — CID 44584801

About (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

(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 (PubChem CID 44584801) has the molecular formula C53H82O24 and a molecular weight of 1103.21 g/mol. Its IUPAC name is (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.

Molecular Properties

• Compound Name: (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
• PubChem CID: 44584801
• Molecular Formula: C53H82O24
• Molecular Weight: 1103.21 g/mol
• Exact Mass: 1102.52
• IUPAC Name: (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
• SMILES: CO[C@@H]1C[C@@H](O[C@H]2CC[C@@]3(C)C(=CC[C@H]4C(=O)OC5CO[C@]6(C)OC=C(CC[C@@H]43)[C@H]56)C2)O[C@H](C)[C@H]1O[C@H]1C[C@H](O)[C@H](O[C@H]2C[C@@H](OC)[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@H](O)[C@H]3O)[C@H](C)O2)[C@@H](C)O1
• InChI: InChI=1S/C53H82O24/c1-22-45(74-38-17-32(64-7)47(24(3)69-38)76-51-44(61)42(59)48(34(19-55)73-51)77-50-43(60)41(58)40(57)33(18-54)72-50)30(56)15-36(67-22)75-46-23(2)68-37(16-31(46)63-6)70-27-12-13-52(4)26(14-27)9-10-28-29(52)11-8-25-20-65-53(5)39(25)35(21-66-53)71-49(28)62/h9,20,22-24,27-48,50-51,54-61H,8,10-19,21H2,1-7H3/t22-,23-,24+,27+,28-,29+,30+,31-,32-,33-,34-,35?,36+,37-,38+,39-,40-,41+,42-,43-,44-,45-,46-,47+,48-,50+,51+,52+,53+/m1/s1
• InChIKey: POVMHNXMNTUPDJ-HZXIAQHUSA-N
• XLogP: -0.32
• TPSA: 317.36 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 24
• Rotatable Bonds: 14
• Heavy Atoms: 77
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1103.21
LogP ≤ 5	-0.32
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	24

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (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?

The IUPAC name of (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) is (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.

What is the SMILES notation for (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?

The canonical SMILES for (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 is CO[C@@H]1C[C@@H](O[C@H]2CC[C@@]3(C)C(=CC[C@H]4C(=O)OC5CO[C@]6(C)OC=C(CC[C@@H]43)[C@H]56)C2)O[C@H](C)[C@H]1O[C@H]1C[C@H](O)[C@H](O[C@H]2C[C@@H](OC)[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@H](O)[C@H]3O)[C@H](C)O2)[C@@H](C)O1.

What is the InChIKey of (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?

The InChIKey is POVMHNXMNTUPDJ-HZXIAQHUSA-N. The full InChI is InChI=1S/C53H82O24/c1-22-45(74-38-17-32(64-7)47(24(3)69-38)76-51-44(61)42(59)48(34(19-55)73-51)77-50-43(60)41(58)40(57)33(18-54)72-50)30(56)15-36(67-22)75-46-23(2)68-37(16-31(46)63-6)70-27-12-13-52(4)26(14-27)9-10-28-29(52)11-8-25-20-65-53(5)39(25)35(21-66-53)71-49(28)62/h9,20,22-24,27-48,50-51,54-61H,8,10-19,21H2,1-7H3/t22-,23-,24+,27+,28-,29+,30+,31-,32-,33-,34-,35?,36+,37-,38+,39-,40-,41+,42-,43-,44-,45-,46-,47+,48-,50+,51+,52+,53+/m1/s1.

What are the key properties of (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?

(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 has a molecular weight of 1103.21 g/mol, XLogP of -0.32, 14 rotatable bonds, 8 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for (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 is sourced from PubChem (CID 44584801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).