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1'-beta-Glucopyranosyl-3,4,3',4'-tetradehydro-1', 2'-dihydro-beta,psi-caroten-2-one

PubChem CID: 25137698

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Compound Synonyms 1'-beta-glucopyranosyl-3,4,3',4'-tetradehydro-1', 2'-dihydro-beta,psi-caroten-2-one, 5-[(1E,3E,5E,7E,9E,11E,13E,15E,17E,19E,21E)-3,7,12,16,20,24-hexamethyl-24-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentacosa-1,3,5,7,9,11,13,15,17,19,21-undecaenyl]-4,6,6-trimethylcyclohexa-2,4-dien-1-one, 5-((1E,3E,5E,7E,9E,11E,13E,15E,17E,19E,21E)-3,7,12,16,20,24-hexamethyl-24-((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl)oxypentacosa-1,3,5,7,9,11,13,15,17,19,21-undecaenyl)-4,6,6-trimethylcyclohexa-2,4-dien-1-one, CHEBI:199709, 1'-b-Glucopyranosyl-3,4,3',4'-tetradehydro-1', 2'-dihydro-b,psi-caroten-2-one
Topological Polar Surface Area 116.0
Hydrogen Bond Donor Count 4.0
Heavy Atom Count 53.0
Isotope Atom Count 0.0
Molecular Complexity 1660.0
Database Name cmaup_ingredients;pubchem
Defined Atom Stereocenter Count 5.0
Iupac Name 5-[(1E,3E,5E,7E,9E,11E,13E,15E,17E,19E,21E)-3,7,12,16,20,24-hexamethyl-24-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentacosa-1,3,5,7,9,11,13,15,17,19,21-undecaenyl]-4,6,6-trimethylcyclohexa-2,4-dien-1-one
Prediction Hob 0.0
Xlogp 10.2
Molecular Formula C46H62O7
Prediction Swissadme 0.0
Inchi Key WCJRTUFWFLRDJF-PHTQYGCTSA-N
Fcsp3 0.4130434782608695
Logs -4.85
Rotatable Bond Count 16.0
Logd 2.658
Compound Name 1'-beta-Glucopyranosyl-3,4,3',4'-tetradehydro-1', 2'-dihydro-beta,psi-caroten-2-one
Prediction Hob Swissadme 0.0
Exact Mass 726.45
Formal Charge 0.0
Monoisotopic Mass 726.45
Hydrogen Bond Acceptor Count 7.0
Molecular Weight 727.0
Covalent Unit Count 1.0
Total Atom Stereocenter Count 5.0
Total Bond Stereocenter Count 11.0
Esol -9.729969
Inchi InChI=1S/C46H62O7/c1-32(17-11-12-18-33(2)20-15-24-36(5)26-28-38-37(6)27-29-40(48)46(38,9)10)19-13-21-34(3)22-14-23-35(4)25-16-30-45(7,8)53-44-43(51)42(50)41(49)39(31-47)52-44/h11-29,39,41-44,47,49-51H,30-31H2,1-10H3/b12-11+,19-13+,20-15+,22-14+,25-16+,28-26+,32-17+,33-18+,34-21+,35-23+,36-24+/t39-,41-,42+,43-,44+/m1/s1
Smiles CC1=C(C(C(=O)C=C1)(C)C)/C=C/C(=C/C=C/C(=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C/C=C(\C)/C=C/CC(C)(C)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)/C)/C
Nring 2.0
Defined Bond Stereocenter Count 11.0

  • 1. Outgoing r'ship FOUND_IN to/from Tylophora Mollissima (Plant) Rel Props:Source_db:cmaup_ingredients
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