Tubocapsenolide G
PubChem CID: 16680368
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | tubocapsenolide G, (2R)-2-((1S)-1-((4S,5R,6S,8R,9S,10R,16R,17S)-6-chloro-4,5,16-trihydroxy-10,17-dimethyl-1-oxo-6,7,8,9,11,12,15,16-octahydro-4H-cyclopenta(a)phenanthren-17-yl)ethyl)-4,5-dimethyl-2,3-dihydropyran-6-one, (2R)-2-[(1S)-1-[(4S,5R,6S,8R,9S,10R,16R,17S)-6-chloro-4,5,16-trihydroxy-10,17-dimethyl-1-oxo-6,7,8,9,11,12,15,16-octahydro-4H-cyclopenta[a]phenanthren-17-yl]ethyl]-4,5-dimethyl-2,3-dihydropyran-6-one, CHEMBL227460, 937803-34-4 |
|---|---|
| Topological Polar Surface Area | 104.0 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 35.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1080.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 10.0 |
| Iupac Name | (2R)-2-[(1S)-1-[(4S,5R,6S,8R,9S,10R,16R,17S)-6-chloro-4,5,16-trihydroxy-10,17-dimethyl-1-oxo-6,7,8,9,11,12,15,16-octahydro-4H-cyclopenta[a]phenanthren-17-yl]ethyl]-4,5-dimethyl-2,3-dihydropyran-6-one |
| Prediction Hob | 0.0 |
| Xlogp | 2.3 |
| Molecular Formula | C28H37ClO6 |
| Prediction Swissadme | 0.0 |
| Inchi Key | QYTOJLJPAFMAQT-JXTAMJOQSA-N |
| Fcsp3 | 0.7142857142857143 |
| Logs | -4.559 |
| Rotatable Bond Count | 2.0 |
| Logd | 3.104 |
| Compound Name | Tubocapsenolide G |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 504.228 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 504.228 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 505.0 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.269416200000002 |
| Inchi | InChI=1S/C28H37ClO6/c1-13-10-20(35-25(33)14(13)2)15(3)26(4)18-6-7-19-16(17(18)12-24(26)32)11-21(29)28(34)23(31)9-8-22(30)27(19,28)5/h8-9,15-16,19-21,23-24,31-32,34H,6-7,10-12H2,1-5H3/t15-,16+,19+,20-,21+,23+,24-,26+,27+,28+/m1/s1 |
| Smiles | CC1=C(C(=O)O[C@H](C1)[C@@H](C)[C@@]2([C@@H](CC3=C2CC[C@H]4[C@H]3C[C@@H]([C@]5([C@@]4(C(=O)C=C[C@@H]5O)C)O)Cl)O)C)C |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Tubocapsicum Anomalum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all