(1R,4aS,6aR,6aS,6bR,8aR,10S,12aS,14bR)-10-hydroxy-1,2,4a,6a,6b,9,9,12a-octamethyl-1,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydropicen-13-one
PubChem CID: 162899470
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| Topological Polar Surface Area | 37.3 |
|---|---|
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 32.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 910.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 9.0 |
| Iupac Name | (1R,4aS,6aR,6aS,6bR,8aR,10S,12aS,14bR)-10-hydroxy-1,2,4a,6a,6b,9,9,12a-octamethyl-1,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydropicen-13-one |
| Nih Violation | False |
| Prediction Hob | 1.0 |
| Xlogp | 6.9 |
| Is Pains | False |
| Molecular Formula | C30H46O2 |
| Prediction Swissadme | 0.0 |
| Inchi Key | AVQRRLINRHUOJJ-GIQIMQPFSA-N |
| Fcsp3 | 0.8333333333333334 |
| Rotatable Bond Count | 0.0 |
| Compound Name | (1R,4aS,6aR,6aS,6bR,8aR,10S,12aS,14bR)-10-hydroxy-1,2,4a,6a,6b,9,9,12a-octamethyl-1,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydropicen-13-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 438.35 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 438.35 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 438.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 9.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -6.906915200000002 |
| Inchi | InChI=1S/C30H46O2/c1-18-9-12-27(5)15-16-29(7)20(24(27)19(18)2)17-21(31)25-28(6)13-11-23(32)26(3,4)22(28)10-14-30(25,29)8/h9,17,19,22-25,32H,10-16H2,1-8H3/t19-,22-,23-,24-,25+,27+,28-,29+,30+/m0/s1 |
| Smiles | C[C@@H]1[C@H]2C3=CC(=O)[C@@H]4[C@]5(CC[C@@H](C([C@@H]5CC[C@]4([C@@]3(CC[C@]2(CC=C1C)C)C)C)(C)C)O)C |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Acacia Pruinosa (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Aegilops Geniculata (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Cycas Beddomei (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Iodes Cirrhosa (Plant) Rel Props:Source_db:cmaup_ingredients - 5. Outgoing r'ship
FOUND_INto/from Lespedeza Davidii (Plant) Rel Props:Source_db:cmaup_ingredients - 6. Outgoing r'ship
FOUND_INto/from Syzygium Samarangense (Plant) Rel Props:Source_db:cmaup_ingredients