4-(1-hydroxyethyl)-6-[1-hydroxy-1-[(2S,3R,5R,10R,13R)-2,3,14-trihydroxy-10,13-dimethyl-6-oxo-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]ethyl]-3-methyloxan-2-one
PubChem CID: 5320697
Connections displayed (default: 10).
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| Topological Polar Surface Area | 145.0 |
|---|---|
| Hydrogen Bond Donor Count | 5.0 |
| Heavy Atom Count | 37.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1010.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | 4-(1-hydroxyethyl)-6-[1-hydroxy-1-[(2S,3R,5R,10R,13R)-2,3,14-trihydroxy-10,13-dimethyl-6-oxo-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]ethyl]-3-methyloxan-2-one |
| Prediction Hob | 0.0 |
| Xlogp | 1.0 |
| Molecular Formula | C29H44O8 |
| Prediction Swissadme | 0.0 |
| Inchi Key | RPCTUYZLPGGPJD-QLUOKRFBSA-N |
| Fcsp3 | 0.8620689655172413 |
| Logs | -2.939 |
| Rotatable Bond Count | 3.0 |
| Logd | 0.702 |
| Compound Name | 4-(1-hydroxyethyl)-6-[1-hydroxy-1-[(2S,3R,5R,10R,13R)-2,3,14-trihydroxy-10,13-dimethyl-6-oxo-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]ethyl]-3-methyloxan-2-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 520.304 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 520.304 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 520.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 13.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.5190106000000023 |
| Inchi | InChI=1S/C29H44O8/c1-14-16(15(2)30)10-24(37-25(14)34)28(5,35)23-7-9-29(36)18-11-20(31)19-12-21(32)22(33)13-26(19,3)17(18)6-8-27(23,29)4/h11,14-17,19,21-24,30,32-33,35-36H,6-10,12-13H2,1-5H3/t14?,15?,16?,17?,19-,21+,22-,23?,24?,26+,27+,28?,29?/m0/s1 |
| Smiles | CC1C(CC(OC1=O)C(C)(C2CCC3([C@@]2(CCC4C3=CC(=O)[C@H]5[C@@]4(C[C@@H]([C@@H](C5)O)O)C)C)O)O)C(C)O |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Ageratum Houstonianum (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Cyathula Capitata (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Senecio Longifolius (Plant) Rel Props:Source_db:cmaup_ingredients