(3R,3aR,5aR,7aS,11bS,13aS)-3a,5a,7a,8,11b,13a-hexamethyl-3-propan-2-yl-1,2,3,4,5,5b,6,7,10,11,11a,12,13,13b-tetradecahydrocyclopenta[a]chrysene
PubChem CID: 10001632
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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 | 745.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 6.0 |
| Iupac Name | (3R,3aR,5aR,7aS,11bS,13aS)-3a,5a,7a,8,11b,13a-hexamethyl-3-propan-2-yl-1,2,3,4,5,5b,6,7,10,11,11a,12,13,13b-tetradecahydrocyclopenta[a]chrysene |
| Prediction Hob | 1.0 |
| Xlogp | 10.6 |
| Molecular Formula | C30H50 |
| Prediction Swissadme | 0.0 |
| Inchi Key | KETZXRQFCKBMKO-HZIAICHRSA-N |
| Fcsp3 | 0.9333333333333332 |
| Logs | -6.961 |
| Rotatable Bond Count | 1.0 |
| Logd | 5.511 |
| Compound Name | (3R,3aR,5aR,7aS,11bS,13aS)-3a,5a,7a,8,11b,13a-hexamethyl-3-propan-2-yl-1,2,3,4,5,5b,6,7,10,11,11a,12,13,13b-tetradecahydrocyclopenta[a]chrysene |
| 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 | 9.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -8.979626000000001 |
| Inchi | InChI=1S/C30H50/c1-20(2)22-12-13-24-27(22,5)16-18-30(8)25-14-15-26(4)21(3)10-9-11-23(26)28(25,6)17-19-29(24,30)7/h10,20,22-25H,9,11-19H2,1-8H3/t22-,23?,24?,25?,26-,27-,28+,29+,30-/m1/s1 |
| Smiles | CC1=CCCC2[C@@]1(CCC3[C@]2(CC[C@@]4([C@@]3(CC[C@]5(C4CC[C@@H]5C(C)C)C)C)C)C)C |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Adiantum Pedatum (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Dryopteris Crassirhizoma (Plant) Rel Props:Source_db:cmaup_ingredients