(2S,3S,4S,5R,6R)-6-[[(3S,4S,4aR,6aR,6bS,8aR,9R,11S,12aS,14aR,14bR)-11-carboxy-4-(hydroxymethyl)-4,6a,6b,8a,11,14b-hexamethyl-9-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-5-[(2S,3R,4S,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxyoxane-2-carboxylic acid
PubChem CID: 101635860
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| Ghose Rule | False |
|---|---|
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 391.0 |
| Hydrogen Bond Donor Count | 14.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | C1CCC(CC2CCCCC2CC2CCCCC2CC2CCC3C(CCC4C3CCC3C5CCCC(CC6CCCCC6)C5CCC34)C2)CC1 |
| Np Classifier Class | Oleanane triterpenoids |
| Deep Smiles | OC[C@H]O[C@@H]O[C@H][C@@H]O[C@@H][C@H][C@@H]6O))O))C=O)O))))O[C@H]CC[C@][C@H][C@@]6C)CO)))CC[C@@][C@@H]6CC=C[C@@]6C)CC[C@@][C@H]6C[C@@]C)C[C@H]6O[C@@H]O[C@@H]C)[C@@H][C@H][C@H]6O))O))O))))))))C=O)O)))))C)))))))))C)))))C)))))))))[C@@H][C@H][C@H]6O))O))O[C@@H]O[C@@H]C)[C@@H][C@H][C@H]6O))O))O |
| Heavy Atom Count | 78.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | C1CCC(OC2CCCOC2OC2CCCOC2OC2CCC3C(CCC4C3CCC3C5CCCC(OC6CCCCO6)C5CCC43)C2)OC1 |
| Classyfire Subclass | Terpene glycosides |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 2220.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 31.0 |
| Iupac Name | (2S,3S,4S,5R,6R)-6-[[(3S,4S,4aR,6aR,6bS,8aR,9R,11S,12aS,14aR,14bR)-11-carboxy-4-(hydroxymethyl)-4,6a,6b,8a,11,14b-hexamethyl-9-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-5-[(2S,3R,4S,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxyoxane-2-carboxylic acid |
| Veber Rule | False |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | -0.2 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C54H86O24 |
| Scaffold Graph Node Bond Level | C1=C2C3CCCC(OC4CCCCO4)C3CCC2C2CCC3CC(OC4OCCCC4OC4OCCCC4OC4CCCCO4)CCC3C2C1 |
| Inchi Key | LWOSSVNUGRARMG-DSZIJALBSA-N |
| Rotatable Bond Count | 12.0 |
| Synonyms | robinioside c |
| Functional Groups | CC(=O)O, CC=C(C)C, CO, CO[C@@H](C)OC, CO[C@H](C)OC |
| Compound Name | (2S,3S,4S,5R,6R)-6-[[(3S,4S,4aR,6aR,6bS,8aR,9R,11S,12aS,14aR,14bR)-11-carboxy-4-(hydroxymethyl)-4,6a,6b,8a,11,14b-hexamethyl-9-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-5-[(2S,3R,4S,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxyoxane-2-carboxylic acid |
| Exact Mass | 1118.55 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 1118.55 |
| Hydrogen Bond Acceptor Count | 24.0 |
| Molecular Weight | 1119.2 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 31.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | False |
| Inchi | InChI=1S/C54H86O24/c1-21-30(57)33(60)38(65)44(71-21)75-29-18-49(3,48(69)70)17-24-23-9-10-27-51(5)13-12-28(52(6,20-56)26(51)11-14-54(27,8)53(23,7)16-15-50(24,29)4)74-47-42(37(64)36(63)40(76-47)43(67)68)78-46-41(35(62)32(59)25(19-55)73-46)77-45-39(66)34(61)31(58)22(2)72-45/h9,21-22,24-42,44-47,55-66H,10-20H2,1-8H3,(H,67,68)(H,69,70)/t21-,22-,24-,25+,26+,27+,28-,29+,30-,31-,32-,33+,34+,35-,36-,37-,38+,39+,40-,41+,42+,44-,45-,46-,47+,49-,50+,51-,52+,53+,54+/m0/s1 |
| Smiles | C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2C[C@@](C[C@@H]3[C@]2(CC[C@@]4(C3=CC[C@H]5[C@]4(CC[C@@H]6[C@@]5(CC[C@@H]([C@]6(C)CO)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)C(=O)O)O)O)O[C@H]8[C@@H]([C@H]([C@H]([C@H](O8)CO)O)O)O[C@H]9[C@@H]([C@@H]([C@H]([C@@H](O9)C)O)O)O)C)C)C)C)(C)C(=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 Robinia Pseudoacacia (Plant) Rel Props:Reference:ISBN:9788185042145