Rubiyunnanol A
PubChem CID: 56599863
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| Compound Synonyms | rubiyunnanol A, CHEBI:69501, 3beta,19alpha-dihydroxyarbor-7,9(11)-diene, (1R,3S,3aS,5aR,7aR,9S,11aS,13aR,13bS)-3a,5a,8,8,11a,13a-hexamethyl-3-(propan-2-yl)-2,3,3a,4,5,5a,7,7a,8,9,10,11,11a,13,13a,13b-hexadecahydro-1H-cyclopenta[a]chrysene-1,9-diol, (1R,3S,3aS,5aR,7aR,9S,11aS,13aR,13bS)-3a,5a,8,8,11a,13a-hexamethyl-3-(propan-2-yl)-2,3,3a,4,5,5a,7,7a,8,9,10,11,11a,13,13a,13b-hexadecahydro-1H-cyclopenta(a)chrysene-1,9-diol, (1R,3S,3aS,5aR,7aR,9S,11aS,13aR,13bS)-3a,5a,8,8,11a,13a-hexamethyl-3-propan-2-yl-1,2,3,4,5,7,7a,9,10,11,13,13b-dodecahydrocyclopenta(a)chrysene-1,9-diol, (1R,3S,3aS,5aR,7aR,9S,11aS,13aR,13bS)-3a,5a,8,8,11a,13a-hexamethyl-3-propan-2-yl-1,2,3,4,5,7,7a,9,10,11,13,13b-dodecahydrocyclopenta[a]chrysene-1,9-diol, CHEMBL1835872, DTXSID601130133, 1338922-39-6, 3b,19a-Dihydroxyarbor-7,9(11)-diene, Q27137840, Aa(2)-Neo-26,28-dinorgammacera-7,9(11)-diene-3,19-diol, 13,17-dimethyl-, (3I(2),19I+/-,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 | (1R,3S,3aS,5aR,7aR,9S,11aS,13aR,13bS)-3a,5a,8,8,11a,13a-hexamethyl-3-propan-2-yl-1,2,3,4,5,7,7a,9,10,11,13,13b-dodecahydrocyclopenta[a]chrysene-1,9-diol |
| Prediction Hob | 1.0 |
| Xlogp | 7.1 |
| Molecular Formula | C30H48O2 |
| Prediction Swissadme | 0.0 |
| Inchi Key | VGCPCEYHYXKGCA-ZMTMDZEFSA-N |
| Fcsp3 | 0.8666666666666667 |
| Logs | -3.299 |
| Rotatable Bond Count | 1.0 |
| Logd | 2.637 |
| Compound Name | Rubiyunnanol A |
| 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 | -6.966814400000001 |
| Inchi | InChI=1S/C30H48O2/c1-18(2)21-17-22(31)25-28(21,6)15-16-29(7)20-9-10-23-26(3,4)24(32)12-13-27(23,5)19(20)11-14-30(25,29)8/h9,11,18,21-25,31-32H,10,12-17H2,1-8H3/t21-,22+,23-,24-,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(CC=C4C3=CC[C@@H]5[C@@]4(CC[C@@H](C5(C)C)O)C)C)C)C)O |
| Nring | 4.0 |
| 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