(2S,3R,4S,5S,6R)-2-[(2S,3R,4S,5S)-2-[(2R,3S,4R,5R,6R)-6-[[(3S,4R,4aR,6aR,6bS,8R,8aS,14aR,14bS)-8-hydroxy-4,8a-bis(hydroxymethyl)-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,14a-dodecahydropicen-3-yl]oxy]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-5-[(2S,3R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-4-hydroxyoxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
PubChem CID: 101589162
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| Ghose Rule | False |
|---|---|
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 357.0 |
| Hydrogen Bond Donor Count | 14.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | C1CCC(CC2CC(CC3CCCC3)CCC2CC2CCC(CC3CCC4C(CCC5C4CCC4C6CCCCC6CCC45)C3)CC2)CC1 |
| Np Classifier Class | Oleanane triterpenoids |
| Deep Smiles | OC[C@H]O[C@@H]O[C@H]CC[C@][C@H][C@]6C)CO)))CC[C@@][C@@H]6C=CC=CCCC)C)CC[C@@]6[C@@H]C[C@@]%14%10C)))O))CO))))))))))))C)))))C))))))[C@@H][C@H][C@@H]6O[C@@H]OC[C@@H][C@H][C@H]6O[C@@H]O[C@H]CO))[C@H][C@@H][C@H]6O))O))O)))))))O))O[C@@H]O[C@H][C@@H][C@H]5O))O))CO))))))))))))O))O |
| Heavy Atom Count | 74.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | C1CCC(OC2CC(OC3CCCO3)COC2OC2CCC(OC3CCC4C(CCC5C4CCC4C6CCCCC6CCC45)C3)OC2)OC1 |
| Classyfire Subclass | Terpene glycosides |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 2050.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 27.0 |
| Iupac Name | (2S,3R,4S,5S,6R)-2-[(2S,3R,4S,5S)-2-[(2R,3S,4R,5R,6R)-6-[[(3S,4R,4aR,6aR,6bS,8R,8aS,14aR,14bS)-8-hydroxy-4,8a-bis(hydroxymethyl)-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,14a-dodecahydropicen-3-yl]oxy]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-5-[(2S,3R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-4-hydroxyoxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol |
| Veber Rule | False |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | -1.0 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C52H84O22 |
| Scaffold Graph Node Bond Level | C1=CC2C3CCC(OC4CCC(OC5OCC(OC6CCCO6)CC5OC5CCCCO5)CO4)CC3CCC2C2CCC3CCCCC3=C12 |
| Inchi Key | IVWNDKJNCBDYNE-JSDYIWBISA-N |
| Rotatable Bond Count | 13.0 |
| Synonyms | polycarponoside a |
| Functional Groups | CC(C)=C(C)C=CC, CO, CO[C@@H](C)OC, CO[C@H](C)OC |
| Compound Name | (2S,3R,4S,5S,6R)-2-[(2S,3R,4S,5S)-2-[(2R,3S,4R,5R,6R)-6-[[(3S,4R,4aR,6aR,6bS,8R,8aS,14aR,14bS)-8-hydroxy-4,8a-bis(hydroxymethyl)-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,14a-dodecahydropicen-3-yl]oxy]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-5-[(2S,3R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-4-hydroxyoxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol |
| Exact Mass | 1060.55 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 1060.55 |
| Hydrogen Bond Acceptor Count | 22.0 |
| Molecular Weight | 1061.2 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 27.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | False |
| Inchi | InChI=1S/C52H84O22/c1-47(2)13-14-52(22-57)24(15-47)23-7-8-30-48(3)11-10-32(49(4,21-56)29(48)9-12-50(30,5)51(23,6)16-31(52)58)72-44-40(66)37(63)41(27(19-55)70-44)73-46-42(74-45-39(65)36(62)33(59)25(17-53)69-45)35(61)28(20-67-46)71-43-38(64)34(60)26(18-54)68-43/h7-8,25-46,53-66H,9-22H2,1-6H3/t25-,26+,27-,28+,29-,30-,31-,32+,33-,34+,35+,36+,37-,38-,39-,40-,41-,42-,43+,44+,45+,46+,48+,49+,50-,51-,52-/m1/s1 |
| Smiles | C[C@]12CC[C@@H]([C@@]([C@@H]1CC[C@@]3([C@@H]2C=CC4=C5CC(CC[C@@]5([C@@H](C[C@]43C)O)CO)(C)C)C)(C)CO)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O[C@H]7[C@@H]([C@H]([C@H](CO7)O[C@H]8[C@@H]([C@H]([C@@H](O8)CO)O)O)O)O[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO)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 Polycarpon Prostratum (Plant) Rel Props:Reference:ISBN:9788172362461; ISBN:9788185042145