Rubiyunnanol C
PubChem CID: 56599866
Connections displayed (default: 10).
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| Compound Synonyms | Rubiyunnanol C, CHEBI:69504, DTXSID101110186, 1338922-43-2, Q27137843, 3beta,11alpha,19alpha,28-tetrahydroxyarbor-8-en-7-one, (1R,3S,3aR,5aR,7aR,9S,11aS,12R,13aR,13bR)-1,9,12-trihydroxy-3a-(hydroxymethyl)-5a,8,8,11a,13a-pentamethyl-3-(propan-2-yl)-1,2,3,3a,4,5,5a,7,7a,8,9,10,11,11a,12,13,13a,13b-octadecahydro-6H-cyclopenta[a]chrysen-6-one, Aa(2)-Neo-26,28-dinorgammacer-8-en-7-one, 3,11,19-trihydroxy-17-(hydroxymethyl)-13-methyl-, (3I(2),11I+/-,19I+/-,21I(2))- |
|---|---|
| Topological Polar Surface Area | 98.0 |
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 35.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 952.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 10.0 |
| Iupac Name | (1R,3S,3aR,5aR,7aR,9S,11aS,12R,13aR,13bR)-1,9,12-trihydroxy-3a-(hydroxymethyl)-5a,8,8,11a,13a-pentamethyl-3-propan-2-yl-2,3,4,5,7,7a,9,10,11,12,13,13b-dodecahydro-1H-cyclopenta[a]chrysen-6-one |
| Prediction Hob | 0.0 |
| Xlogp | 3.7 |
| Molecular Formula | C30H48O5 |
| Prediction Swissadme | 1.0 |
| Inchi Key | HJCQEFXCUBGQOE-RWPYJWJNSA-N |
| Fcsp3 | 0.9 |
| Logs | -4.195 |
| Rotatable Bond Count | 2.0 |
| Logd | 3.754 |
| Compound Name | Rubiyunnanol C |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 488.35 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 488.35 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 488.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.094195800000003 |
| Inchi | InChI=1S/C30H48O5/c1-16(2)17-12-19(33)25-29(7)14-20(34)23-24(28(29,6)10-11-30(17,25)15-31)18(32)13-21-26(3,4)22(35)8-9-27(21,23)5/h16-17,19-22,25,31,33-35H,8-15H2,1-7H3/t17-,19+,20+,21-,22-,25+,27-,28-,29+,30+/m0/s1 |
| Smiles | CC(C)[C@@H]1C[C@H]([C@H]2[C@]1(CC[C@@]3([C@@]2(C[C@H](C4=C3C(=O)C[C@@H]5[C@@]4(CC[C@@H](C5(C)C)O)C)O)C)C)CO)O |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Rubia Yunnanensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all