(2S,3R,6S)-6-[(3R,5S,8R,10R,13S,14R,17S)-3-methoxy-4,4,10,13,14-pentamethyl-2,3,5,6,7,8,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylheptane-1,2,3-triol
PubChem CID: 163009861
Connections displayed (default: 10).
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| Topological Polar Surface Area | 69.9 |
|---|---|
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 35.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 821.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 10.0 |
| Iupac Name | (2S,3R,6S)-6-[(3R,5S,8R,10R,13S,14R,17S)-3-methoxy-4,4,10,13,14-pentamethyl-2,3,5,6,7,8,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylheptane-1,2,3-triol |
| Prediction Hob | 1.0 |
| Xlogp | 6.2 |
| Molecular Formula | C31H54O4 |
| Prediction Swissadme | 0.0 |
| Inchi Key | DJCRLFMPSZVYJQ-LEBDCXDWSA-N |
| Fcsp3 | 0.935483870967742 |
| Logs | -5.159 |
| Rotatable Bond Count | 7.0 |
| Logd | 4.315 |
| Compound Name | (2S,3R,6S)-6-[(3R,5S,8R,10R,13S,14R,17S)-3-methoxy-4,4,10,13,14-pentamethyl-2,3,5,6,7,8,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylheptane-1,2,3-triol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 490.402 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 490.402 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 490.8 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -6.339367800000002 |
| Inchi | InChI=1S/C31H54O4/c1-20(9-12-25(33)31(7,34)19-32)21-13-17-30(6)23-10-11-24-27(2,3)26(35-8)15-16-28(24,4)22(23)14-18-29(21,30)5/h14,20-21,23-26,32-34H,9-13,15-19H2,1-8H3/t20-,21-,23-,24+,25+,26+,28-,29-,30+,31-/m0/s1 |
| Smiles | C[C@@H](CC[C@H]([C@](C)(CO)O)O)[C@@H]1CC[C@]2([C@]1(CC=C3[C@@H]2CC[C@H]4[C@]3(CC[C@H](C4(C)C)OC)C)C)C |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Asparagus Racemosus (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Brucea Antidysenterica (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Phagnalon Atlanticum (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Squamopappus Skutchii (Plant) Rel Props:Source_db:cmaup_ingredients