[(1R,3S,3aR,5aS,5bS,6S,7aR,9R,10R,11aS,13aR,13bR)-1,6,9,10-tetraacetyloxy-5a,8,8,11a,13a-pentamethyl-3-propan-2-yl-1,2,3,4,5,5b,6,7,7a,9,10,11,13,13b-tetradecahydrocyclopenta[a]chrysen-3a-yl]methyl acetate
PubChem CID: 21629626
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| Compound Synonyms | CHEMBL500193 |
|---|---|
| Topological Polar Surface Area | 132.0 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 50.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1450.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 12.0 |
| Iupac Name | [(1R,3S,3aR,5aS,5bS,6S,7aR,9R,10R,11aS,13aR,13bR)-1,6,9,10-tetraacetyloxy-5a,8,8,11a,13a-pentamethyl-3-propan-2-yl-1,2,3,4,5,5b,6,7,7a,9,10,11,13,13b-tetradecahydrocyclopenta[a]chrysen-3a-yl]methyl acetate |
| Prediction Hob | 0.0 |
| Xlogp | 6.8 |
| Molecular Formula | C40H60O10 |
| Prediction Swissadme | 0.0 |
| Inchi Key | KAFKWCHAVNDCBL-IIUXYXQJSA-N |
| Fcsp3 | 0.825 |
| Logs | -5.174 |
| Rotatable Bond Count | 12.0 |
| Logd | 4.289 |
| Compound Name | [(1R,3S,3aR,5aS,5bS,6S,7aR,9R,10R,11aS,13aR,13bR)-1,6,9,10-tetraacetyloxy-5a,8,8,11a,13a-pentamethyl-3-propan-2-yl-1,2,3,4,5,5b,6,7,7a,9,10,11,13,13b-tetradecahydrocyclopenta[a]chrysen-3a-yl]methyl acetate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 700.419 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 700.419 |
| Hydrogen Bond Acceptor Count | 10.0 |
| Molecular Weight | 700.9 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 12.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -7.683942000000002 |
| Inchi | InChI=1S/C40H60O10/c1-21(2)28-17-30(48-24(5)43)34-39(12)14-13-27-33(38(39,11)15-16-40(28,34)20-46-22(3)41)29(47-23(4)42)18-32-36(8,9)35(50-26(7)45)31(49-25(6)44)19-37(27,32)10/h13,21,28-35H,14-20H2,1-12H3/t28-,29-,30+,31+,32-,33-,34+,35-,37+,38-,39+,40+/m0/s1 |
| Smiles | CC(C)[C@@H]1C[C@H]([C@H]2[C@]1(CC[C@@]3([C@@]2(CC=C4[C@H]3[C@H](C[C@@H]5[C@@]4(C[C@H]([C@@H](C5(C)C)OC(=O)C)OC(=O)C)C)OC(=O)C)C)C)COC(=O)C)OC(=O)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