(3S,8S,9R,10S,11R,13R,14R,17R)-10,13-dimethyl-17-[(1R)-1-[(1R,2R)-2-methyl-2-[(2R)-3-methylbutan-2-yl]cyclopropyl]ethyl]-2,3,4,7,8,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-3,9,11,14-tetrol
PubChem CID: 10961762
Connections displayed (default: 10).
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| Topological Polar Surface Area | 80.9 |
|---|---|
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 34.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 868.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 12.0 |
| Iupac Name | (3S,8S,9R,10S,11R,13R,14R,17R)-10,13-dimethyl-17-[(1R)-1-[(1R,2R)-2-methyl-2-[(2R)-3-methylbutan-2-yl]cyclopropyl]ethyl]-2,3,4,7,8,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-3,9,11,14-tetrol |
| Prediction Hob | 0.0 |
| Xlogp | 5.1 |
| Molecular Formula | C30H50O4 |
| Prediction Swissadme | 0.0 |
| Inchi Key | BQQUBWUPAMCHQW-JUSGRWLWSA-N |
| Fcsp3 | 0.9333333333333332 |
| Logs | -4.573 |
| Rotatable Bond Count | 4.0 |
| Logd | 5.186 |
| Compound Name | (3S,8S,9R,10S,11R,13R,14R,17R)-10,13-dimethyl-17-[(1R)-1-[(1R,2R)-2-methyl-2-[(2R)-3-methylbutan-2-yl]cyclopropyl]ethyl]-2,3,4,7,8,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-3,9,11,14-tetrol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 474.371 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 474.371 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 474.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 12.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.7386012000000015 |
| Inchi | InChI=1S/C30H50O4/c1-17(2)19(4)26(5)15-23(26)18(3)22-11-13-29(33)24-9-8-20-14-21(31)10-12-27(20,6)30(24,34)25(32)16-28(22,29)7/h8,17-19,21-25,31-34H,9-16H2,1-7H3/t18-,19+,21-,22+,23+,24-,25+,26+,27-,28+,29+,30-/m0/s1 |
| Smiles | C[C@@H]([C@H]1CC[C@@]2([C@@]1(C[C@H]([C@]3([C@H]2CC=C4[C@@]3(CC[C@@H](C4)O)C)O)O)C)O)[C@H]5C[C@]5(C)[C@H](C)C(C)C |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Astragalus Sevangensis (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Citrus Natsudaidai (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Elsholtzia Blanda (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Eupatorium Sternbergianum (Plant) Rel Props:Source_db:cmaup_ingredients - 5. Outgoing r'ship
FOUND_INto/from Polanisia Dodecandra (Plant) Rel Props:Source_db:cmaup_ingredients - 6. Outgoing r'ship
FOUND_INto/from Prunus Tomentosa (Plant) Rel Props:Source_db:cmaup_ingredients