(1R,3aR,5aR,5bR,7aS,9S,11aS,11bR,12R,13aR,13bS)-1-(2-hydroxypropan-2-yl)-3a,5a,5b,8,8,11a-hexamethyl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-9,12-diol
PubChem CID: 163006985
Connections displayed (default: 10).
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| Topological Polar Surface Area | 60.7 |
|---|---|
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 33.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 804.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 11.0 |
| Iupac Name | (1R,3aR,5aR,5bR,7aS,9S,11aS,11bR,12R,13aR,13bS)-1-(2-hydroxypropan-2-yl)-3a,5a,5b,8,8,11a-hexamethyl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-9,12-diol |
| Prediction Hob | 0.0 |
| Xlogp | 7.0 |
| Molecular Formula | C30H52O3 |
| Prediction Swissadme | 0.0 |
| Inchi Key | WFJUVXCFHVKMKP-JLSVKIBISA-N |
| Fcsp3 | 1.0 |
| Logs | -4.459 |
| Rotatable Bond Count | 1.0 |
| Logd | 4.87 |
| Compound Name | (1R,3aR,5aR,5bR,7aS,9S,11aS,11bR,12R,13aR,13bS)-1-(2-hydroxypropan-2-yl)-3a,5a,5b,8,8,11a-hexamethyl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-9,12-diol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 460.392 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 460.392 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 460.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 11.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -7.046906600000002 |
| Inchi | InChI=1S/C30H52O3/c1-25(2)21-10-14-30(8)24(28(21,6)13-11-22(25)32)20(31)17-19-23-18(26(3,4)33)9-12-27(23,5)15-16-29(19,30)7/h18-24,31-33H,9-17H2,1-8H3/t18-,19-,20-,21-,22+,23-,24-,27-,28+,29-,30-/m1/s1 |
| Smiles | C[C@]12CC[C@H]([C@@H]1[C@H]3C[C@H]([C@@H]4[C@]5(CC[C@@H](C([C@H]5CC[C@]4([C@@]3(CC2)C)C)(C)C)O)C)O)C(C)(C)O |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Bryum Weigelii (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Fritillaria Thunbergii (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Plantago Cornuti (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Salvia Palaestina (Plant) Rel Props:Source_db:cmaup_ingredients - 5. Outgoing r'ship
FOUND_INto/from Tulipa Sylvestris (Plant) Rel Props:Source_db:cmaup_ingredients - 6. Outgoing r'ship
FOUND_INto/from Vatica Cinerea (Plant) Rel Props:Source_db:cmaup_ingredients - 7. Outgoing r'ship
FOUND_INto/from Walsura Chrysogyne (Plant) Rel Props:Source_db:cmaup_ingredients