[(3R,3aR,5aS,7aR,9S,11aS,13aS,13bR)-3a,5a,8,8,11a,13a-hexamethyl-3-propan-2-yl-1,2,3,4,5,6,7,7a,9,10,11,12,13,13b-tetradecahydrocyclopenta[a]chrysen-9-yl] formate
PubChem CID: 101663342
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| Topological Polar Surface Area | 26.3 |
|---|---|
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 33.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 853.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 8.0 |
| Iupac Name | [(3R,3aR,5aS,7aR,9S,11aS,13aS,13bR)-3a,5a,8,8,11a,13a-hexamethyl-3-propan-2-yl-1,2,3,4,5,6,7,7a,9,10,11,12,13,13b-tetradecahydrocyclopenta[a]chrysen-9-yl] formate |
| Nih Violation | False |
| Prediction Hob | 1.0 |
| Xlogp | 9.3 |
| Is Pains | False |
| Molecular Formula | C31H50O2 |
| Prediction Swissadme | 0.0 |
| Inchi Key | VXVDNBNZPUUQSN-GWPCIUQKSA-N |
| Fcsp3 | 0.9032258064516128 |
| Rotatable Bond Count | 3.0 |
| Compound Name | [(3R,3aR,5aS,7aR,9S,11aS,13aS,13bR)-3a,5a,8,8,11a,13a-hexamethyl-3-propan-2-yl-1,2,3,4,5,6,7,7a,9,10,11,12,13,13b-tetradecahydrocyclopenta[a]chrysen-9-yl] formate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 454.381 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 454.381 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 454.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 8.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -8.320381800000002 |
| Inchi | InChI=1S/C31H50O2/c1-20(2)21-9-12-25-29(21,6)17-18-30(7)23-10-11-24-27(3,4)26(33-19-32)14-15-28(24,5)22(23)13-16-31(25,30)8/h19-21,24-26H,9-18H2,1-8H3/t21-,24+,25-,26+,28-,29-,30-,31+/m1/s1 |
| Smiles | CC(C)[C@H]1CC[C@@H]2[C@@]1(CC[C@]3([C@]2(CCC4=C3CC[C@@H]5[C@@]4(CC[C@@H](C5(C)C)OC=O)C)C)C)C |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Cedrela Odorata (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Ceriops Tagal (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Equisetum Arvense (Plant) Rel Props:Source_db:cmaup_ingredients