(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

C60H94O27 — CID 162899441

About (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

(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 (PubChem CID 162899441) has the molecular formula C60H94O27 and a molecular weight of 1247.38 g/mol. Its IUPAC name is (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.

Molecular Properties

• Compound Name: (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
• PubChem CID: 162899441
• Molecular Formula: C60H94O27
• Molecular Weight: 1247.38 g/mol
• Exact Mass: 1246.60
• IUPAC Name: (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
• SMILES: CO[C@@H]1C[C@H](O[C@H]2CC[C@@]3(C)C(=CC[C@H]4C(=O)O[C@@H]5CO[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]3C[C@@H](OC)[C@H](O[C@@H]4O[C@H](CO)[C@@H](O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)[C@H](O)[C@H]4O)[C@@H](C)O3)[C@H](C)O2)[C@@H](C)O1
• InChI: InChI=1S/C60H94O27/c1-25-51(83-43-19-36(71-8)53(27(3)77-43)85-44-20-37(72-9)54(28(4)78-44)86-58-50(68)48(66)55(39(22-62)82-58)87-57-49(67)47(65)46(64)38(21-61)81-57)34(63)17-41(75-25)84-52-26(2)76-42(18-35(52)70-7)79-31-14-15-59(5)30(16-31)11-12-32-33(59)13-10-29-23-73-60(6)45(29)40(24-74-60)80-56(32)69/h11,23,25-28,31-55,57-58,61-68H,10,12-22,24H2,1-9H3/t25-,26-,27+,28-,31+,32-,33+,34-,35-,36-,37-,38-,39-,40-,41+,42+,43-,44+,45-,46-,47+,48-,49-,50-,51-,52-,53+,54-,55-,57+,58+,59+,60+/m1/s1
• InChIKey: PGEUVIRCJMYNOA-HKTPRCJUSA-N
• XLogP: 0.22
• TPSA: 345.05 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 27
• Rotatable Bonds: 17
• Heavy Atoms: 87
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1247.38
LogP ≤ 5	0.22
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	27

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,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?

The IUPAC name of (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) is (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.

What is the SMILES notation for (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?

The canonical SMILES for (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 is CO[C@@H]1C[C@H](O[C@H]2CC[C@@]3(C)C(=CC[C@H]4C(=O)O[C@@H]5CO[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]3C[C@@H](OC)[C@H](O[C@@H]4O[C@H](CO)[C@@H](O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)[C@H](O)[C@H]4O)[C@@H](C)O3)[C@H](C)O2)[C@@H](C)O1.

What is the InChIKey of (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?

The InChIKey is PGEUVIRCJMYNOA-HKTPRCJUSA-N. The full InChI is InChI=1S/C60H94O27/c1-25-51(83-43-19-36(71-8)53(27(3)77-43)85-44-20-37(72-9)54(28(4)78-44)86-58-50(68)48(66)55(39(22-62)82-58)87-57-49(67)47(65)46(64)38(21-61)81-57)34(63)17-41(75-25)84-52-26(2)76-42(18-35(52)70-7)79-31-14-15-59(5)30(16-31)11-12-32-33(59)13-10-29-23-73-60(6)45(29)40(24-74-60)80-56(32)69/h11,23,25-28,31-55,57-58,61-68H,10,12-22,24H2,1-9H3/t25-,26-,27+,28-,31+,32-,33+,34-,35-,36-,37-,38-,39-,40-,41+,42+,43-,44+,45-,46-,47+,48-,49-,50-,51-,52-,53+,54-,55-,57+,58+,59+,60+/m1/s1.

What are the key properties of (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?

(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 has a molecular weight of 1247.38 g/mol, XLogP of 0.22, 17 rotatable bonds, 8 hydrogen bond donors, and 27 hydrogen bond acceptors.

Where does this data come from?

All data for (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 is sourced from PubChem (CID 162899441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).