rubiyunnanol B
PubChem CID: 56599864
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| Compound Synonyms | rubiyunnanol B, CHEBI:69502, CHEMBL1835873, DTXSID501131340, 1338922-41-0, 3beta,7beta-dihydroxyarbor-9(11),18-diene, Q27137841, (3S,3aS,5aS,5bS,6S,7aR,9S,11aS,13aS)-3a,5a,8,8,11a,13a-hexamethyl-3-(propan-2-yl)-3,3a,4,5,5a,5b,6,7,7a,8,9,10,11,11a,13,13a-hexadecahydro-2H-cyclopenta[a]chrysene-6,9-diol, Aa(2)-Neo-26,28-dinorgammacera-9(11),18-diene-3,7-diol, 13,17-dimethyl-, (3I(2),7I(2),21I(2))- |
|---|---|
| Topological Polar Surface Area | 40.5 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 32.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 866.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 9.0 |
| Iupac Name | (3S,3aS,5aS,5bS,6S,7aR,9S,11aS,13aS)-3a,5a,8,8,11a,13a-hexamethyl-3-propan-2-yl-2,3,4,5,5b,6,7,7a,9,10,11,13-dodecahydrocyclopenta[a]chrysene-6,9-diol |
| Prediction Hob | 1.0 |
| Xlogp | 6.9 |
| Molecular Formula | C30H48O2 |
| Prediction Swissadme | 0.0 |
| Inchi Key | DZVKARMRCYPKBK-CUOZZFPSSA-N |
| Fcsp3 | 0.8666666666666667 |
| Logs | -4.663 |
| Rotatable Bond Count | 1.0 |
| Logd | 4.956 |
| Compound Name | rubiyunnanol B |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 440.365 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 440.365 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 440.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 9.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -6.8471144000000015 |
| Inchi | InChI=1S/C30H48O2/c1-18(2)19-9-10-22-28(19,6)15-16-30(8)25-20(11-14-29(22,30)7)27(5)13-12-24(32)26(3,4)23(27)17-21(25)31/h10-11,18-19,21,23-25,31-32H,9,12-17H2,1-8H3/t19-,21-,23-,24-,25-,27+,28-,29+,30-/m0/s1 |
| Smiles | CC(C)[C@@H]1CC=C2[C@]1(CC[C@@]3([C@@]2(CC=C4[C@H]3[C@H](C[C@@H]5[C@@]4(CC[C@@H](C5(C)C)O)C)O)C)C)C |
| 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