(2R,3R,4R,5R,6S)-2-[[(3S,8S,9S,10R,13R,14S,17R)-17-[(E,2R,5S)-5-ethyl-6-methylhept-3-en-2-yl]-10,13-dimethyl-2,3,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-6-methyloxane-3,4,5-triol
PubChem CID: 49797880
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| Compound Synonyms | CHEMBL1170701 |
|---|---|
| Topological Polar Surface Area | 79.2 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 40.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 944.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 14.0 |
| Iupac Name | (2R,3R,4R,5R,6S)-2-[[(3S,8S,9S,10R,13R,14S,17R)-17-[(E,2R,5S)-5-ethyl-6-methylhept-3-en-2-yl]-10,13-dimethyl-2,3,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-6-methyloxane-3,4,5-triol |
| Prediction Hob | 0.0 |
| Xlogp | 7.5 |
| Molecular Formula | C35H58O5 |
| Prediction Swissadme | 0.0 |
| Inchi Key | JXDQIFYLLJWKEV-ZXAFJEAXSA-N |
| Fcsp3 | 0.8857142857142857 |
| Logs | -6.248 |
| Rotatable Bond Count | 7.0 |
| Logd | 5.691 |
| Compound Name | (2R,3R,4R,5R,6S)-2-[[(3S,8S,9S,10R,13R,14S,17R)-17-[(E,2R,5S)-5-ethyl-6-methylhept-3-en-2-yl]-10,13-dimethyl-2,3,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-6-methyloxane-3,4,5-triol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 558.428 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 558.428 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 558.8 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 14.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -7.574132800000003 |
| Inchi | InChI=1S/C35H58O5/c1-8-23(20(2)3)10-9-21(4)27-13-14-28-26-12-11-24-19-25(40-33-32(38)31(37)30(36)22(5)39-33)15-17-34(24,6)29(26)16-18-35(27,28)7/h9-10,19-23,25-33,36-38H,8,11-18H2,1-7H3/b10-9+/t21-,22+,23-,25+,26+,27-,28+,29+,30+,31-,32-,33+,34+,35-/m1/s1 |
| Smiles | CC[C@H](/C=C/[C@@H](C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CCC4=C[C@H](CC[C@]34C)O[C@H]5[C@@H]([C@@H]([C@H]([C@@H](O5)C)O)O)O)C)C(C)C |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Haloxylon Salicornicum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all