(2S,3S,9S,10R,13S,14S,17R)-17-[(2R,3S)-2,3-dihydroxy-6-methylheptan-2-yl]-2,3-dihydroxy-10,13-dimethyl-1,2,3,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-6-one
PubChem CID: 162914850
Connections displayed (default: 10).
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| Topological Polar Surface Area | 98.0 |
|---|---|
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 32.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 830.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 9.0 |
| Iupac Name | (2S,3S,9S,10R,13S,14S,17R)-17-[(2R,3S)-2,3-dihydroxy-6-methylheptan-2-yl]-2,3-dihydroxy-10,13-dimethyl-1,2,3,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-6-one |
| Prediction Hob | 0.0 |
| Xlogp | 3.2 |
| Molecular Formula | C27H42O5 |
| Prediction Swissadme | 1.0 |
| Inchi Key | NBEQHHTVOOYUFN-OHXIHUKSSA-N |
| Fcsp3 | 0.8148148148148148 |
| Logs | -4.716 |
| Rotatable Bond Count | 5.0 |
| Logd | 3.599 |
| Compound Name | (2S,3S,9S,10R,13S,14S,17R)-17-[(2R,3S)-2,3-dihydroxy-6-methylheptan-2-yl]-2,3-dihydroxy-10,13-dimethyl-1,2,3,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-6-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 446.303 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 446.303 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 446.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 9.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.313993600000001 |
| Inchi | InChI=1S/C27H42O5/c1-15(2)6-9-24(31)27(5,32)23-8-7-17-16-12-20(28)19-13-21(29)22(30)14-26(19,4)18(16)10-11-25(17,23)3/h12-13,15,17-18,21-24,29-32H,6-11,14H2,1-5H3/t17-,18+,21+,22+,23-,24+,25+,26-,27-/m1/s1 |
| Smiles | CC(C)CC[C@@H]([C@@](C)([C@@H]1CC[C@H]2[C@@]1(CC[C@H]3C2=CC(=O)C4=C[C@@H]([C@H](C[C@]34C)O)O)C)O)O |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Erigeron Annuus (Plant) Rel Props:Source_db:cmaup_ingredients