Butyroside B
PubChem CID: 101632305
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| Compound Synonyms | Butyroside B, DTXSID901022145 |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 453.0 |
| Hydrogen Bond Donor Count | 17.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC(CC1CCCCC1CC1CCC(CC2CCCC(CC3CCCC3)C2)CC1)C12CCCCC1C1CCC3C4CCC(CC5CCCCC5)CC4CCC3C1CC2 |
| Np Classifier Class | Oleanane triterpenoids |
| Deep Smiles | OC[C@H]O[C@@H]O[C@H][C@@H]O)C[C@][C@H][C@]6C)CO)))[C@H]O)C[C@@][C@@H]6CC=C[C@@]6C)C[C@H][C@@][C@H]6CCC)C)CC6)))))C=O)O[C@@H]OC[C@@H][C@@H][C@H]6O[C@@H]O[C@@H]C)[C@@H][C@H][C@H]6O))O))O[C@@H]OC[C@H][C@@H][C@H]6O))O[C@@H]OC[C@][C@H]5O))O)CO))))))))O))))))))))))O))O))))))))O))))))))C)))))C))))))[C@@H][C@H][C@@H]6O))O))O |
| Heavy Atom Count | 85.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | OC(OC1OCCCC1OC1CCC(OC2CC(OC3CCCO3)CCO2)CO1)C12CCCCC1C1CCC3C4CCC(OC5CCCCO5)CC4CCC3C1CC2 |
| Classyfire Subclass | Terpene glycosides |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 2410.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 33.0 |
| Iupac Name | [(2S,3R,4S,5S)-3-[(2S,3R,4S,5R,6S)-5-[(2S,3R,4S,5R)-4-[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-3,5-dihydroxyoxan-2-yl]oxy-3,4-dihydroxy-6-methyloxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl] (4aR,5R,6aR,6aS,6bR,8R,8aR,9R,10R,11S,12aR,14bS)-5,8,11-trihydroxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-10-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate |
| Veber Rule | False |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | -3.8 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C57H92O28 |
| Scaffold Graph Node Bond Level | O=C(OC1OCCCC1OC1CCC(OC2CC(OC3CCCO3)CCO2)CO1)C12CCCCC1C1=CCC3C4CCC(OC5CCCCO5)CC4CCC3C1CC2 |
| Inchi Key | KGASGDAHIPOLIY-WAGVCULYSA-N |
| Rotatable Bond Count | 14.0 |
| Synonyms | butyroside b |
| Functional Groups | CC=C(C)C, CO, CO[C@@H](C)OC, CO[C@H](C)OC, CO[C@H](C)OC(C)=O |
| Compound Name | Butyroside B |
| Exact Mass | 1224.58 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 1224.58 |
| Hydrogen Bond Acceptor Count | 28.0 |
| Molecular Weight | 1225.3 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 33.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | False |
| Inchi | InChI=1S/C57H92O28/c1-22-39(81-45-38(72)40(28(64)18-76-45)82-49-43(73)56(75,20-60)21-78-49)35(69)37(71)46(79-22)83-41-32(66)27(63)17-77-48(41)85-50(74)57-11-10-51(2,3)12-24(57)23-8-9-30-52(4)13-26(62)44(84-47-36(70)34(68)33(67)29(16-58)80-47)53(5,19-59)42(52)25(61)14-55(30,7)54(23,6)15-31(57)65/h8,22,24-49,58-73,75H,9-21H2,1-7H3/t22-,24-,25+,26-,27-,28+,29+,30+,31+,32-,33+,34-,35-,36+,37+,38+,39-,40-,41+,42+,43-,44-,45-,46-,47-,48-,49-,52+,53-,54+,55+,56+,57+/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]2OC(=O)[C@]34CCC(C[C@H]3C5=CC[C@@H]6[C@]7(C[C@@H]([C@@H]([C@@]([C@@H]7[C@@H](C[C@]6([C@@]5(C[C@H]4O)C)C)O)(C)CO)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)O)C)(C)C)O)O)O)O)O[C@H]9[C@@H]([C@H]([C@@H](CO9)O)O[C@H]1[C@@H]([C@](CO1)(CO)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 Diploknema Butyracea (Plant) Rel Props:Reference:ISBN:9788185042145