(3S,3aS,5aR,5bR,7aR,8S,10S,11aR,11bR,13aR,13bS)-10-hydroxy-3-isopropenyl-5a,5b,8,11a,13b-pentamethyl-1,2,3,3a,4,5,6,7,7a,9,10,11,11b,12,13,13a-hexadecahydrocyclopenta[a]chrysene-8-carboxylic acid
PubChem CID: 24881235
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| Compound Synonyms | (3S,3aS,5aR,5bR,7aR,8S,10S,11aR,11bR,13aR,13bS)-10-hydroxy-3-isopropenyl-5a,5b,8,11a,13b-pentamethyl-1,2,3,3a,4,5,6,7,7a,9,10,11,11b,12,13,13a-hexadecahydrocyclopenta[a]chrysene-8-carboxylic acid, (3S,3aS,5aR,5bR,7aR,8S,10S,11aR,11bR,13aR,13bS)-10-hydroxy-5a,5b,8,11a,13b-pentamethyl-3-prop-1-en-2-yl-1,2,3,3a,4,5,6,7,7a,9,10,11,11b,12,13,13a-hexadecahydrocyclopenta[a]chrysene-8-carboxylic acid |
|---|---|
| Topological Polar Surface Area | 57.5 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 33.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 865.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 11.0 |
| Iupac Name | (3S,3aS,5aR,5bR,7aR,8S,10S,11aR,11bR,13aR,13bS)-10-hydroxy-5a,5b,8,11a,13b-pentamethyl-3-prop-1-en-2-yl-1,2,3,3a,4,5,6,7,7a,9,10,11,11b,12,13,13a-hexadecahydrocyclopenta[a]chrysene-8-carboxylic acid |
| Prediction Hob | 1.0 |
| Xlogp | 8.6 |
| Molecular Formula | C30H48O3 |
| Prediction Swissadme | 0.0 |
| Inchi Key | FACSHOVTXPPTBM-VAQMRQJYSA-N |
| Fcsp3 | 0.9 |
| Logs | -5.053 |
| Rotatable Bond Count | 2.0 |
| Logd | 4.853 |
| Compound Name | (3S,3aS,5aR,5bR,7aR,8S,10S,11aR,11bR,13aR,13bS)-10-hydroxy-3-isopropenyl-5a,5b,8,11a,13b-pentamethyl-1,2,3,3a,4,5,6,7,7a,9,10,11,11b,12,13,13a-hexadecahydrocyclopenta[a]chrysene-8-carboxylic acid |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 456.36 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 456.36 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 456.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 11.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -7.945008200000002 |
| Inchi | InChI=1S/C30H48O3/c1-18(2)20-10-13-26(3)21(20)11-14-29(6)23(26)8-9-24-27(4)16-19(31)17-28(5,25(32)33)22(27)12-15-30(24,29)7/h19-24,31H,1,8-17H2,2-7H3,(H,32,33)/t19-,20+,21-,22+,23+,24+,26-,27-,28-,29+,30+/m0/s1 |
| Smiles | CC(=C)[C@H]1CC[C@]2([C@H]1CC[C@@]3([C@@H]2CC[C@H]4[C@]3(CC[C@@H]5[C@@]4(C[C@@H](C[C@]5(C)C(=O)O)O)C)C)C)C |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Dryopteris Crassirhizoma (Plant) Rel Props:Source_db:cmaup_ingredients