(3I(2),16I(2),23R)-16,23:16,30-Diepoxy-20-hydroxydammar-24-en-3-yl O-6-deoxy-I+/--L-mannopyranosyl-(1a2)-O-[O-I(2)-D-xylopyranosyl-(1a2)-6-O-acetyl-I(2)-D-glucopyranosyl-(1a3)]-I+/--L-arabinopyranoside
PubChem CID: 101709345
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| Compound Synonyms | DTXSID401098745, (3I(2),16I(2),23R)-16,23:16,30-Diepoxy-20-hydroxydammar-24-en-3-yl O-6-deoxy-I+/--L-mannopyranosyl-(1a2)-O-[O-I(2)-D-xylopyranosyl-(1a2)-6-O-acetyl-I(2)-D-glucopyranosyl-(1a3)]-I+/--L-arabinopyranoside, 194737-13-8 |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 321.0 |
| Hydrogen Bond Donor Count | 10.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | C1CCC(CC2CCCCC2CC2CCCC(CC3CCC4C(CCC5C4CCC4C6CCCCC67CCC54C7)C3)C2CC2CCCCC2)CC1 |
| Np Classifier Class | Dammarane and Protostane triterpenoids |
| Deep Smiles | CC=O)OC[C@H]O[C@@H]O[C@H][C@@H]O)CO[C@H][C@@H]6O[C@@H]O[C@@H]C)[C@@H][C@H][C@H]6O))O))O)))))))O[C@H]CC[C@][C@H]C6C)C))CC[C@@][C@@H]6CC[C@H][C@]6CO[C@]C5)[C@@H]6[C@@]C)O)C[C@@H]O6)C=CC)C)))))))))))))))C)))))C))))))))))))[C@@H][C@H][C@@H]6O))O))O[C@@H]OC[C@H][C@@H][C@H]6O))O))O |
| Heavy Atom Count | 76.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | C1CCC(OC2CCCOC2OC2CCOC(OC3CCC4C(CCC5C4CCC4C6CCCOC67CC54CO7)C3)C2OC2CCCCO2)OC1 |
| Classyfire Subclass | Triterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 2130.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 29.0 |
| Iupac Name | [(2R,3S,4S,5R,6S)-3,4-dihydroxy-6-[(2S,3R,4S,5S)-5-hydroxy-2-[[(1S,2R,5R,7S,10R,11R,14R,15S,16S,18R,20S)-16-hydroxy-2,6,6,10,16-pentamethyl-18-(2-methylprop-1-enyl)-19,21-dioxahexacyclo[18.2.1.01,14.02,11.05,10.015,20]tricosan-7-yl]oxy]-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-4-yl]oxy-5-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]methyl acetate |
| Veber Rule | False |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 0.6 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C54H86O22 |
| Scaffold Graph Node Bond Level | C1CCC(OC2CCCOC2OC2CCOC(OC3CCC4C(CCC5C4CCC4C6CCCOC67CC54CO7)C3)C2OC2CCCCO2)OC1 |
| Inchi Key | JCNHTOHJIDUGID-MDSFCDLTSA-N |
| Rotatable Bond Count | 12.0 |
| Synonyms | acetyljujuboside b |
| Functional Groups | CC(C)=CC, CO, COC(C)=O, CO[C@@H](C)OC, CO[C@H](C)OC, CO[C@](C)(C)OC |
| Compound Name | (3I(2),16I(2),23R)-16,23:16,30-Diepoxy-20-hydroxydammar-24-en-3-yl O-6-deoxy-I+/--L-mannopyranosyl-(1a2)-O-[O-I(2)-D-xylopyranosyl-(1a2)-6-O-acetyl-I(2)-D-glucopyranosyl-(1a3)]-I+/--L-arabinopyranoside |
| Exact Mass | 1086.56 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 1086.56 |
| Hydrogen Bond Acceptor Count | 22.0 |
| Molecular Weight | 1087.2 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 29.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | False |
| Inchi | InChI=1S/C54H86O22/c1-23(2)16-26-17-52(9,65)44-27-10-11-32-50(7)14-13-33(49(5,6)31(50)12-15-51(32,8)53(27)21-54(44,76-26)69-22-53)72-47-43(75-46-40(64)37(61)34(58)24(3)70-46)41(29(57)19-68-47)73-48-42(74-45-39(63)35(59)28(56)18-67-45)38(62)36(60)30(71-48)20-66-25(4)55/h16,24,26-48,56-65H,10-15,17-22H2,1-9H3/t24-,26-,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-,54-/m0/s1 |
| Smiles | C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@H](CO[C@H]2O[C@H]3CC[C@@]4([C@H]5CC[C@@H]6[C@H]7[C@@](C[C@@H](O[C@@]78C[C@]6([C@@]5(CC[C@H]4C3(C)C)C)CO8)C=C(C)C)(C)O)C)O)O[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)COC(=O)C)O)O)O[C@H]1[C@@H]([C@H]([C@@H](CO1)O)O)O)O)O)O |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | False |
| Np Classifier Superclass | Triterpenoids |
- 1. Outgoing r'ship
FOUND_INto/from Ziziphus Jujuba (Plant) Rel Props:Reference:ISBN:9788171360536