(4bS,8aS,9R,10R)-3-methoxy-4b,8,8-trimethyl-2-propan-2-yl-5,6,7,8a,9,10-hexahydrophenanthrene-4,9,10-triol
PubChem CID: 102005790
Connections displayed (default: 10).
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| Topological Polar Surface Area | 69.9 |
|---|---|
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 25.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 490.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | (4bS,8aS,9R,10R)-3-methoxy-4b,8,8-trimethyl-2-propan-2-yl-5,6,7,8a,9,10-hexahydrophenanthrene-4,9,10-triol |
| Prediction Hob | 1.0 |
| Xlogp | 4.4 |
| Molecular Formula | C21H32O4 |
| Prediction Swissadme | 1.0 |
| Inchi Key | GMESSRPWBYEAPG-ZWVMGRIOSA-N |
| Fcsp3 | 0.7142857142857143 |
| Logs | -3.739 |
| Rotatable Bond Count | 2.0 |
| Logd | 3.578 |
| Compound Name | (4bS,8aS,9R,10R)-3-methoxy-4b,8,8-trimethyl-2-propan-2-yl-5,6,7,8a,9,10-hexahydrophenanthrene-4,9,10-triol |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 348.23 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 348.23 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 348.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.8244946 |
| Inchi | InChI=1S/C21H32O4/c1-11(2)12-10-13-14(16(23)18(12)25-6)21(5)9-7-8-20(3,4)19(21)17(24)15(13)22/h10-11,15,17,19,22-24H,7-9H2,1-6H3/t15-,17+,19+,21-/m1/s1 |
| Smiles | CC(C)C1=C(C(=C2C(=C1)[C@H]([C@@H]([C@@H]3[C@@]2(CCCC3(C)C)C)O)O)O)OC |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Hedyotis Acutangula (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Koelpinia Linearis (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Lysimachia Candida (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Pachysandra Terminalis (Plant) Rel Props:Source_db:cmaup_ingredients