(1S,3R,3aR,5aR,5bR,7aR,9S,11aS,11bR,12R,13aR,13bR)-1-(2-hydroxypropan-2-yl)-3a,5a,5b,8,8,11a-hexamethyl-3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-tetradecahydro-2H-cyclopenta[a]chrysene-1,3,9,12-tetrol
PubChem CID: 12110563
Connections displayed (default: 10).
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| Topological Polar Surface Area | 101.0 |
|---|---|
| Hydrogen Bond Donor Count | 5.0 |
| Heavy Atom Count | 35.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 886.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 12.0 |
| Iupac Name | (1S,3R,3aR,5aR,5bR,7aR,9S,11aS,11bR,12R,13aR,13bR)-1-(2-hydroxypropan-2-yl)-3a,5a,5b,8,8,11a-hexamethyl-3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-tetradecahydro-2H-cyclopenta[a]chrysene-1,3,9,12-tetrol |
| Nih Violation | False |
| Prediction Hob | 0.0 |
| Xlogp | 4.6 |
| Is Pains | False |
| Molecular Formula | C30H52O5 |
| Prediction Swissadme | 0.0 |
| Inchi Key | AWJCJQZBTQTOOQ-IROFHIHDSA-N |
| Fcsp3 | 1.0 |
| Rotatable Bond Count | 1.0 |
| Compound Name | (1S,3R,3aR,5aR,5bR,7aR,9S,11aS,11bR,12R,13aR,13bR)-1-(2-hydroxypropan-2-yl)-3a,5a,5b,8,8,11a-hexamethyl-3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-tetradecahydro-2H-cyclopenta[a]chrysene-1,3,9,12-tetrol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 492.381 |
| Formal Charge | 0.0 |
| Brenk Violation | False |
| Monoisotopic Mass | 492.381 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 492.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 12.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.733294200000002 |
| Inchi | InChI=1S/C30H52O5/c1-24(2)19-9-12-29(8)23(26(19,5)11-10-20(24)32)18(31)15-17-22-27(6,13-14-28(17,29)7)21(33)16-30(22,35)25(3,4)34/h17-23,31-35H,9-16H2,1-8H3/t17-,18-,19+,20+,21-,22-,23-,26+,27+,28-,29-,30+/m1/s1 |
| Smiles | C[C@]12CC[C@@H](C([C@@H]1CC[C@@]3([C@@H]2[C@@H](C[C@H]4[C@]3(CC[C@@]5([C@@H]4[C@@](C[C@H]5O)(C(C)(C)O)O)C)C)O)C)(C)C)O |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Aconitum Brachypodum (Plant) Rel Props:Source_db:cmaup_ingredients