(3S,8S,9S,10R,13R,14S,17R)-17-[(2R,5R)-5-ethyl-6-methylheptan-2-yl]-3,10,13-trimethyl-2,3,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene
PubChem CID: 100927937
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| Topological Polar Surface Area | 0.0 |
|---|---|
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 30.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 628.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 9.0 |
| Iupac Name | (3S,8S,9S,10R,13R,14S,17R)-17-[(2R,5R)-5-ethyl-6-methylheptan-2-yl]-3,10,13-trimethyl-2,3,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene |
| Prediction Hob | 1.0 |
| Xlogp | 11.2 |
| Molecular Formula | C30H52 |
| Prediction Swissadme | 0.0 |
| Inchi Key | HAUSGVBENZHLGK-CCIZDSAFSA-N |
| Fcsp3 | 0.9333333333333332 |
| Logs | -7.432 |
| Rotatable Bond Count | 6.0 |
| Logd | 7.702 |
| Compound Name | (3S,8S,9S,10R,13R,14S,17R)-17-[(2R,5R)-5-ethyl-6-methylheptan-2-yl]-3,10,13-trimethyl-2,3,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 412.407 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 412.407 |
| Hydrogen Bond Acceptor Count | 0.0 |
| Molecular Weight | 412.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 9.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -9.0590252 |
| Inchi | InChI=1S/C30H52/c1-8-23(20(2)3)10-9-22(5)26-13-14-27-25-12-11-24-19-21(4)15-17-29(24,6)28(25)16-18-30(26,27)7/h19-23,25-28H,8-18H2,1-7H3/t21-,22+,23+,25-,26+,27-,28-,29-,30+/m0/s1 |
| Smiles | CC[C@H](CC[C@@H](C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CCC4=C[C@H](CC[C@]34C)C)C)C(C)C |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Pteris Multifida (Plant) Rel Props:Source_db:cmaup_ingredients