(2S,3R,4S,5S,6R)-2-[(2S,3R,4S,5S)-2-[[(3R,4S,4aR,6aR,6aS,6bR,8aR,9S,10S,12aR,14bS)-3,10-dihydroxy-9-(hydroxymethyl)-2,2,4a,6a,6b,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicen-4-yl]oxy]-3,5-dihydroxyoxan-4-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
PubChem CID: 21626404
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| Ghose Rule | False |
|---|---|
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 219.0 |
| Hydrogen Bond Donor Count | 9.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | C1CCC(CC2CCCC(CC3CCCC4C3CCC3C5CCC6CCCCC6C5CCC43)C2)CC1 |
| Np Classifier Class | Oleanane triterpenoids |
| Deep Smiles | OC[C@H]O[C@@H]O[C@H][C@@H]O)CO[C@H][C@@H]6O))O[C@H][C@]C)CC[C@@]C=CC[C@H][C@@]6C)CC[C@@H][C@]6C)CC[C@@H][C@]6C)CO)))O))))))))))))[C@@H]6CC[C@H]%10O))C)C)))))C)))))))))))))[C@@H][C@H][C@@H]6O))O))O |
| Heavy Atom Count | 54.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | C1CCC(OC2CCOC(OC3CCCC4C3CCC3C5CCC6CCCCC6C5CCC43)C2)OC1 |
| Classyfire Subclass | Triterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1430.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 20.0 |
| Iupac Name | (2S,3R,4S,5S,6R)-2-[(2S,3R,4S,5S)-2-[[(3R,4S,4aR,6aR,6aS,6bR,8aR,9S,10S,12aR,14bS)-3,10-dihydroxy-9-(hydroxymethyl)-2,2,4a,6a,6b,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicen-4-yl]oxy]-3,5-dihydroxyoxan-4-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol |
| Veber Rule | False |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 2.7 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C41H68O13 |
| Scaffold Graph Node Bond Level | C1=C2C3CCCC(OC4CC(OC5CCCCO5)CCO4)C3CCC2C2CCC3CCCCC3C2C1 |
| Inchi Key | QFLRMMVPMLLFFR-DRTCTCRNSA-N |
| Rotatable Bond Count | 6.0 |
| Synonyms | prosapogenol |
| Functional Groups | CC=C(C)C, CO, CO[C@@H](C)OC, CO[C@H](C)OC |
| Compound Name | (2S,3R,4S,5S,6R)-2-[(2S,3R,4S,5S)-2-[[(3R,4S,4aR,6aR,6aS,6bR,8aR,9S,10S,12aR,14bS)-3,10-dihydroxy-9-(hydroxymethyl)-2,2,4a,6a,6b,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicen-4-yl]oxy]-3,5-dihydroxyoxan-4-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol |
| Exact Mass | 768.466 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 768.466 |
| Hydrogen Bond Acceptor Count | 13.0 |
| Molecular Weight | 769.0 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 20.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | False |
| Inchi | InChI=1S/C41H68O13/c1-36(2)16-21-20-8-9-25-38(4)12-11-26(45)39(5,19-43)24(38)10-13-41(25,7)40(20,6)15-14-37(21,3)33(32(36)50)54-34-30(49)31(22(44)18-51-34)53-35-29(48)28(47)27(46)23(17-42)52-35/h8,21-35,42-50H,9-19H2,1-7H3/t21-,22-,23+,24+,25+,26-,27+,28-,29+,30+,31-,32-,33+,34-,35-,37+,38-,39+,40+,41+/m0/s1 |
| Smiles | C[C@]12CC[C@@H]([C@]([C@@H]1CC[C@@]3([C@@H]2CC=C4[C@]3(CC[C@@]5([C@H]4CC([C@H]([C@H]5O[C@H]6[C@@H]([C@H]([C@H](CO6)O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)O)O)(C)C)C)C)C)(C)CO)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 Madhuca Longifolia (Plant) Rel Props:Reference:ISBN:9788172361150