[(2S,3R,4R,5S)-5-[(2S,3R,4S,5R)-3,5-dihydroxy-2-[(3R,4R,5R,6S)-4,5,6-trihydroxyoxan-3-yl]oxyoxan-4-yl]oxy-3,4-dihydroxyoxolan-2-yl]methyl 3-[3-[5-[3-[[(2S,3R,4R,5S)-5-[(2S,3R,4S,5R)-3,5-dihydroxy-2-[(3R,4R,5R,6S)-4,5,6-trihydroxyoxan-3-yl]oxyoxan-4-yl]oxy-3,4-dihydroxyoxolan-2-yl]methoxy]-3-oxoprop-1-enyl]-2-hydroxy-3-methoxyphenyl]-4-hydroxy-5-methoxyphenyl]prop-2-enoate

C50H66O32 — CID 162987238

About [(2S,3R,4R,5S)-5-[(2S,3R,4S,5R)-3,5-dihydroxy-2-[(3R,4R,5R,6S)-4,5,6-trihydroxyoxan-3-yl]oxyoxan-4-yl]oxy-3,4-dihydroxyoxolan-2-yl]methyl 3-[3-[5-[3-[[(2S,3R,4R,5S)-5-[(2S,3R,4S,5R)-3,5-dihydroxy-2-[(3R,4R,5R,6S)-4,5,6-trihydroxyoxan-3-yl]oxyoxan-4-yl]oxy-3,4-dihydroxyoxolan-2-yl]methoxy]-3-oxoprop-1-enyl]-2-hydroxy-3-methoxyphenyl]-4-hydroxy-5-methoxyphenyl]prop-2-enoate

[(2S,3R,4R,5S)-5-[(2S,3R,4S,5R)-3,5-dihydroxy-2-[(3R,4R,5R,6S)-4,5,6-trihydroxyoxan-3-yl]oxyoxan-4-yl]oxy-3,4-dihydroxyoxolan-2-yl]methyl 3-[3-[5-[3-[[(2S,3R,4R,5S)-5-[(2S,3R,4S,5R)-3,5-dihydroxy-2-[(3R,4R,5R,6S)-4,5,6-trihydroxyoxan-3-yl]oxyoxan-4-yl]oxy-3,4-dihydroxyoxolan-2-yl]methoxy]-3-oxoprop-1-enyl]-2-hydroxy-3-methoxyphenyl]-4-hydroxy-5-methoxyphenyl]prop-2-enoate (PubChem CID 162987238) has the molecular formula C50H66O32 and a molecular weight of 1179.05 g/mol. Its IUPAC name is [(2S,3R,4R,5S)-5-[(2S,3R,4S,5R)-3,5-dihydroxy-2-[(3R,4R,5R,6S)-4,5,6-trihydroxyoxan-3-yl]oxyoxan-4-yl]oxy-3,4-dihydroxyoxolan-2-yl]methyl 3-[3-[5-[3-[[(2S,3R,4R,5S)-5-[(2S,3R,4S,5R)-3,5-dihydroxy-2-[(3R,4R,5R,6S)-4,5,6-trihydroxyoxan-3-yl]oxyoxan-4-yl]oxy-3,4-dihydroxyoxolan-2-yl]methoxy]-3-oxoprop-1-enyl]-2-hydroxy-3-methoxyphenyl]-4-hydroxy-5-methoxyphenyl]prop-2-enoate.

Molecular Properties

• Compound Name: [(2S,3R,4R,5S)-5-[(2S,3R,4S,5R)-3,5-dihydroxy-2-[(3R,4R,5R,6S)-4,5,6-trihydroxyoxan-3-yl]oxyoxan-4-yl]oxy-3,4-dihydroxyoxolan-2-yl]methyl 3-[3-[5-[3-[[(2S,3R,4R,5S)-5-[(2S,3R,4S,5R)-3,5-dihydroxy-2-[(3R,4R,5R,6S)-4,5,6-trihydroxyoxan-3-yl]oxyoxan-4-yl]oxy-3,4-dihydroxyoxolan-2-yl]methoxy]-3-oxoprop-1-enyl]-2-hydroxy-3-methoxyphenyl]-4-hydroxy-5-methoxyphenyl]prop-2-enoate
• PubChem CID: 162987238
• Molecular Formula: C50H66O32
• Molecular Weight: 1179.05 g/mol
• Exact Mass: 1178.35
• IUPAC Name: [(2S,3R,4R,5S)-5-[(2S,3R,4S,5R)-3,5-dihydroxy-2-[(3R,4R,5R,6S)-4,5,6-trihydroxyoxan-3-yl]oxyoxan-4-yl]oxy-3,4-dihydroxyoxolan-2-yl]methyl 3-[3-[5-[3-[[(2S,3R,4R,5S)-5-[(2S,3R,4S,5R)-3,5-dihydroxy-2-[(3R,4R,5R,6S)-4,5,6-trihydroxyoxan-3-yl]oxyoxan-4-yl]oxy-3,4-dihydroxyoxolan-2-yl]methoxy]-3-oxoprop-1-enyl]-2-hydroxy-3-methoxyphenyl]-4-hydroxy-5-methoxyphenyl]prop-2-enoate
• SMILES: COc1cc(C=CC(=O)OC[C@@H]2O[C@@H](O[C@@H]3[C@@H](O)[C@H](O[C@@H]4CO[C@H](O)[C@H](O)[C@H]4O)OC[C@H]3O)[C@H](O)[C@H]2O)cc(-c2cc(C=CC(=O)OC[C@@H]3O[C@@H](O[C@@H]4[C@@H](O)[C@H](O[C@@H]5CO[C@H](O)[C@H](O)[C@H]5O)OC[C@H]4O)[C@H](O)[C@H]3O)cc(OC)c2O)c1O
• InChI: InChI=1S/C50H66O32/c1-69-23-9-17(3-5-29(53)71-13-25-35(59)39(63)49(79-25)81-43-21(51)11-75-47(41(43)65)77-27-15-73-45(67)37(61)33(27)57)7-19(31(23)55)20-8-18(10-24(70-2)32(20)56)4-6-30(54)72-14-26-36(60)40(64)50(80-26)82-44-22(52)12-76-48(42(44)66)78-28-16-74-46(68)38(62)34(28)58/h3-10,21-22,25-28,33-52,55-68H,11-16H2,1-2H3/t21-,22-,25+,26+,27-,28-,33+,34+,35+,36+,37-,38-,39-,40-,41-,42-,43+,44+,45+,46+,47+,48+,49+,50+/m1/s1
• InChIKey: VHIAKLUDQGGNFO-IGVCKCRYSA-N
• XLogP: -7.37
• TPSA: 487.04 Ų
• H-Bond Donors: 16
• H-Bond Acceptors: 32
• Rotatable Bonds: 19
• Heavy Atoms: 82
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1179.05
LogP ≤ 5	-7.37
H-Bond Donors ≤ 5	16
H-Bond Acceptors ≤ 10	32

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2S,3R,4R,5S)-5-[(2S,3R,4S,5R)-3,5-dihydroxy-2-[(3R,4R,5R,6S)-4,5,6-trihydroxyoxan-3-yl]oxyoxan-4-yl]oxy-3,4-dihydroxyoxolan-2-yl]methyl 3-[3-[5-[3-[[(2S,3R,4R,5S)-5-[(2S,3R,4S,5R)-3,5-dihydroxy-2-[(3R,4R,5R,6S)-4,5,6-trihydroxyoxan-3-yl]oxyoxan-4-yl]oxy-3,4-dihydroxyoxolan-2-yl]methoxy]-3-oxoprop-1-enyl]-2-hydroxy-3-methoxyphenyl]-4-hydroxy-5-methoxyphenyl]prop-2-enoate?

The IUPAC name of [(2S,3R,4R,5S)-5-[(2S,3R,4S,5R)-3,5-dihydroxy-2-[(3R,4R,5R,6S)-4,5,6-trihydroxyoxan-3-yl]oxyoxan-4-yl]oxy-3,4-dihydroxyoxolan-2-yl]methyl 3-[3-[5-[3-[[(2S,3R,4R,5S)-5-[(2S,3R,4S,5R)-3,5-dihydroxy-2-[(3R,4R,5R,6S)-4,5,6-trihydroxyoxan-3-yl]oxyoxan-4-yl]oxy-3,4-dihydroxyoxolan-2-yl]methoxy]-3-oxoprop-1-enyl]-2-hydroxy-3-methoxyphenyl]-4-hydroxy-5-methoxyphenyl]prop-2-enoate (CID 162987238) is [(2S,3R,4R,5S)-5-[(2S,3R,4S,5R)-3,5-dihydroxy-2-[(3R,4R,5R,6S)-4,5,6-trihydroxyoxan-3-yl]oxyoxan-4-yl]oxy-3,4-dihydroxyoxolan-2-yl]methyl 3-[3-[5-[3-[[(2S,3R,4R,5S)-5-[(2S,3R,4S,5R)-3,5-dihydroxy-2-[(3R,4R,5R,6S)-4,5,6-trihydroxyoxan-3-yl]oxyoxan-4-yl]oxy-3,4-dihydroxyoxolan-2-yl]methoxy]-3-oxoprop-1-enyl]-2-hydroxy-3-methoxyphenyl]-4-hydroxy-5-methoxyphenyl]prop-2-enoate.

What is the SMILES notation for [(2S,3R,4R,5S)-5-[(2S,3R,4S,5R)-3,5-dihydroxy-2-[(3R,4R,5R,6S)-4,5,6-trihydroxyoxan-3-yl]oxyoxan-4-yl]oxy-3,4-dihydroxyoxolan-2-yl]methyl 3-[3-[5-[3-[[(2S,3R,4R,5S)-5-[(2S,3R,4S,5R)-3,5-dihydroxy-2-[(3R,4R,5R,6S)-4,5,6-trihydroxyoxan-3-yl]oxyoxan-4-yl]oxy-3,4-dihydroxyoxolan-2-yl]methoxy]-3-oxoprop-1-enyl]-2-hydroxy-3-methoxyphenyl]-4-hydroxy-5-methoxyphenyl]prop-2-enoate?

The canonical SMILES for [(2S,3R,4R,5S)-5-[(2S,3R,4S,5R)-3,5-dihydroxy-2-[(3R,4R,5R,6S)-4,5,6-trihydroxyoxan-3-yl]oxyoxan-4-yl]oxy-3,4-dihydroxyoxolan-2-yl]methyl 3-[3-[5-[3-[[(2S,3R,4R,5S)-5-[(2S,3R,4S,5R)-3,5-dihydroxy-2-[(3R,4R,5R,6S)-4,5,6-trihydroxyoxan-3-yl]oxyoxan-4-yl]oxy-3,4-dihydroxyoxolan-2-yl]methoxy]-3-oxoprop-1-enyl]-2-hydroxy-3-methoxyphenyl]-4-hydroxy-5-methoxyphenyl]prop-2-enoate is COc1cc(C=CC(=O)OC[C@@H]2O[C@@H](O[C@@H]3[C@@H](O)[C@H](O[C@@H]4CO[C@H](O)[C@H](O)[C@H]4O)OC[C@H]3O)[C@H](O)[C@H]2O)cc(-c2cc(C=CC(=O)OC[C@@H]3O[C@@H](O[C@@H]4[C@@H](O)[C@H](O[C@@H]5CO[C@H](O)[C@H](O)[C@H]5O)OC[C@H]4O)[C@H](O)[C@H]3O)cc(OC)c2O)c1O.

What is the InChIKey of [(2S,3R,4R,5S)-5-[(2S,3R,4S,5R)-3,5-dihydroxy-2-[(3R,4R,5R,6S)-4,5,6-trihydroxyoxan-3-yl]oxyoxan-4-yl]oxy-3,4-dihydroxyoxolan-2-yl]methyl 3-[3-[5-[3-[[(2S,3R,4R,5S)-5-[(2S,3R,4S,5R)-3,5-dihydroxy-2-[(3R,4R,5R,6S)-4,5,6-trihydroxyoxan-3-yl]oxyoxan-4-yl]oxy-3,4-dihydroxyoxolan-2-yl]methoxy]-3-oxoprop-1-enyl]-2-hydroxy-3-methoxyphenyl]-4-hydroxy-5-methoxyphenyl]prop-2-enoate?

The InChIKey is VHIAKLUDQGGNFO-IGVCKCRYSA-N. The full InChI is InChI=1S/C50H66O32/c1-69-23-9-17(3-5-29(53)71-13-25-35(59)39(63)49(79-25)81-43-21(51)11-75-47(41(43)65)77-27-15-73-45(67)37(61)33(27)57)7-19(31(23)55)20-8-18(10-24(70-2)32(20)56)4-6-30(54)72-14-26-36(60)40(64)50(80-26)82-44-22(52)12-76-48(42(44)66)78-28-16-74-46(68)38(62)34(28)58/h3-10,21-22,25-28,33-52,55-68H,11-16H2,1-2H3/t21-,22-,25+,26+,27-,28-,33+,34+,35+,36+,37-,38-,39-,40-,41-,42-,43+,44+,45+,46+,47+,48+,49+,50+/m1/s1.

What are the key properties of [(2S,3R,4R,5S)-5-[(2S,3R,4S,5R)-3,5-dihydroxy-2-[(3R,4R,5R,6S)-4,5,6-trihydroxyoxan-3-yl]oxyoxan-4-yl]oxy-3,4-dihydroxyoxolan-2-yl]methyl 3-[3-[5-[3-[[(2S,3R,4R,5S)-5-[(2S,3R,4S,5R)-3,5-dihydroxy-2-[(3R,4R,5R,6S)-4,5,6-trihydroxyoxan-3-yl]oxyoxan-4-yl]oxy-3,4-dihydroxyoxolan-2-yl]methoxy]-3-oxoprop-1-enyl]-2-hydroxy-3-methoxyphenyl]-4-hydroxy-5-methoxyphenyl]prop-2-enoate?

[(2S,3R,4R,5S)-5-[(2S,3R,4S,5R)-3,5-dihydroxy-2-[(3R,4R,5R,6S)-4,5,6-trihydroxyoxan-3-yl]oxyoxan-4-yl]oxy-3,4-dihydroxyoxolan-2-yl]methyl 3-[3-[5-[3-[[(2S,3R,4R,5S)-5-[(2S,3R,4S,5R)-3,5-dihydroxy-2-[(3R,4R,5R,6S)-4,5,6-trihydroxyoxan-3-yl]oxyoxan-4-yl]oxy-3,4-dihydroxyoxolan-2-yl]methoxy]-3-oxoprop-1-enyl]-2-hydroxy-3-methoxyphenyl]-4-hydroxy-5-methoxyphenyl]prop-2-enoate has a molecular weight of 1179.05 g/mol, XLogP of -7.37, 19 rotatable bonds, 16 hydrogen bond donors, and 32 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S,3R,4R,5S)-5-[(2S,3R,4S,5R)-3,5-dihydroxy-2-[(3R,4R,5R,6S)-4,5,6-trihydroxyoxan-3-yl]oxyoxan-4-yl]oxy-3,4-dihydroxyoxolan-2-yl]methyl 3-[3-[5-[3-[[(2S,3R,4R,5S)-5-[(2S,3R,4S,5R)-3,5-dihydroxy-2-[(3R,4R,5R,6S)-4,5,6-trihydroxyoxan-3-yl]oxyoxan-4-yl]oxy-3,4-dihydroxyoxolan-2-yl]methoxy]-3-oxoprop-1-enyl]-2-hydroxy-3-methoxyphenyl]-4-hydroxy-5-methoxyphenyl]prop-2-enoate is sourced from PubChem (CID 162987238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).