(4S,5S,10S,13R,14S,17R)-17-[(2R,6S)-6-methoxy-5-methylideneheptan-2-yl]-4,10,13-trimethyl-2,4,5,6,7,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-3,11-dione
PubChem CID: 163188102
Connections displayed (default: 10).
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| Topological Polar Surface Area | 43.4 |
|---|---|
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 32.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 837.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 8.0 |
| Iupac Name | (4S,5S,10S,13R,14S,17R)-17-[(2R,6S)-6-methoxy-5-methylideneheptan-2-yl]-4,10,13-trimethyl-2,4,5,6,7,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-3,11-dione |
| Prediction Hob | 0.0 |
| Xlogp | 6.2 |
| Molecular Formula | C29H44O3 |
| Prediction Swissadme | 0.0 |
| Inchi Key | JXSXNLFBDRMAEX-BQIAKXSRSA-N |
| Fcsp3 | 0.7931034482758621 |
| Logs | -4.873 |
| Rotatable Bond Count | 6.0 |
| Logd | 4.26 |
| Compound Name | (4S,5S,10S,13R,14S,17R)-17-[(2R,6S)-6-methoxy-5-methylideneheptan-2-yl]-4,10,13-trimethyl-2,4,5,6,7,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-3,11-dione |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 440.329 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 440.329 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 440.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 8.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -6.094741600000002 |
| Inchi | InChI=1S/C29H44O3/c1-17(20(4)32-7)8-9-18(2)22-12-13-24-21-10-11-23-19(3)25(30)14-15-28(23,5)27(21)26(31)16-29(22,24)6/h18-20,22-24H,1,8-16H2,2-7H3/t18-,19+,20+,22-,23+,24-,28+,29-/m1/s1 |
| Smiles | C[C@H]1[C@@H]2CCC3=C([C@]2(CCC1=O)C)C(=O)C[C@]4([C@@H]3CC[C@@H]4[C@H](C)CCC(=C)[C@H](C)OC)C |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Colubrina Asiatica (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Mosla Scabra (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Orthosiphon Wulfenioides (Plant) Rel Props:Source_db:cmaup_ingredients