(3S,10R,13S)-3-hydroxy-17-(7-hydroxy-6-methyl-3-oxoheptan-2-yl)-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,17-dodecahydrocyclopenta[a]phenanthren-16-one
PubChem CID: 5316142
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| Topological Polar Surface Area | 74.6 |
|---|---|
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 31.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 756.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | (3S,10R,13S)-3-hydroxy-17-(7-hydroxy-6-methyl-3-oxoheptan-2-yl)-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,17-dodecahydrocyclopenta[a]phenanthren-16-one |
| Nih Violation | False |
| Prediction Hob | 0.0 |
| Xlogp | 3.8 |
| Is Pains | False |
| Molecular Formula | C27H42O4 |
| Prediction Swissadme | 1.0 |
| Inchi Key | GDKGOXUWEBGZBY-BVVPNEQFSA-N |
| Fcsp3 | 0.8518518518518519 |
| Rotatable Bond Count | 6.0 |
| Compound Name | (3S,10R,13S)-3-hydroxy-17-(7-hydroxy-6-methyl-3-oxoheptan-2-yl)-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,17-dodecahydrocyclopenta[a]phenanthren-16-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 430.308 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 430.308 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 430.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 9.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.5078998000000015 |
| Inchi | InChI=1S/C27H42O4/c1-16(15-28)5-8-23(30)17(2)25-24(31)14-22-20-7-6-18-13-19(29)9-11-26(18,3)21(20)10-12-27(22,25)4/h6,16-17,19-22,25,28-29H,5,7-15H2,1-4H3/t16?,17?,19-,20?,21?,22?,25?,26-,27-/m0/s1 |
| Smiles | CC(CCC(=O)C(C)C1C(=O)CC2[C@@]1(CCC3C2CC=C4[C@@]3(CC[C@@H](C4)O)C)C)CO |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Trillium Camtschaticum (Plant) Rel Props:Source_db:cmaup_ingredients