D:B-Friedo-B/':A/'-neogammacer-5-ene
PubChem CID: 21582920
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| Compound Synonyms | 1615-95-8, D:B-Friedo-B/':A/'-neogammacer-5-ene, (3R,3aR,5aR,5bS,11aS,11bR,13aS,13bR)-3a,5a,8,8,11b,13a-hexamethyl-3-propan-2-yl-1,2,3,4,5,5b,6,9,10,11,11a,12,13,13b-tetradecahydrocyclopenta[a]chrysene, DTXSID901131778, (8I(2),9I+/-,10I+/-,13I(2),14I+/-,17I+/-,18I(2))-9,13,17-Trimethyl-Aa(2)-neo-25,26,28-trinorgammacer-5-ene |
|---|---|
| Topological Polar Surface Area | 0.0 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 30.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 741.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 8.0 |
| Iupac Name | (3R,3aR,5aR,5bS,11aS,11bR,13aS,13bR)-3a,5a,8,8,11b,13a-hexamethyl-3-propan-2-yl-1,2,3,4,5,5b,6,9,10,11,11a,12,13,13b-tetradecahydrocyclopenta[a]chrysene |
| Prediction Hob | 1.0 |
| Xlogp | 10.5 |
| Molecular Formula | C30H50 |
| Prediction Swissadme | 0.0 |
| Inchi Key | WZDKBHGEBSMIQO-CTXSZRMBSA-N |
| Fcsp3 | 0.9333333333333332 |
| Logs | -7.531 |
| Rotatable Bond Count | 1.0 |
| Logd | 6.308 |
| Compound Name | D:B-Friedo-B/':A/'-neogammacer-5-ene |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 410.391 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 410.391 |
| Hydrogen Bond Acceptor Count | 0.0 |
| Molecular Weight | 410.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 8.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -8.960726000000001 |
| Inchi | InChI=1S/C30H50/c1-20(2)21-11-13-24-27(21,5)16-18-30(8)25-14-12-22-23(10-9-15-26(22,3)4)28(25,6)17-19-29(24,30)7/h12,20-21,23-25H,9-11,13-19H2,1-8H3/t21-,23-,24-,25+,27-,28+,29+,30-/m1/s1 |
| Smiles | CC(C)[C@H]1CC[C@@H]2[C@@]1(CC[C@]3([C@]2(CC[C@@]4([C@@H]3CC=C5[C@H]4CCCC5(C)C)C)C)C)C |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Adiantum Monochlamys (Plant) Rel Props:Source_db:cmaup_ingredients