(2S)-6-hydroxy-2-[(3R,5R,10S,13S,14S,17S)-3-hydroxy-4,4,10,13,14-pentamethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-6-methylheptanoic acid
PubChem CID: 102253060
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| Topological Polar Surface Area | 77.8 |
|---|---|
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 34.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 856.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 7.0 |
| Iupac Name | (2S)-6-hydroxy-2-[(3R,5R,10S,13S,14S,17S)-3-hydroxy-4,4,10,13,14-pentamethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-6-methylheptanoic acid |
| Nih Violation | False |
| Prediction Hob | 1.0 |
| Xlogp | 6.2 |
| Is Pains | False |
| Molecular Formula | C30H50O4 |
| Prediction Swissadme | 0.0 |
| Inchi Key | OXLMQAKCNSYPEG-OFOIOPPSSA-N |
| Fcsp3 | 0.9 |
| Rotatable Bond Count | 6.0 |
| Compound Name | (2S)-6-hydroxy-2-[(3R,5R,10S,13S,14S,17S)-3-hydroxy-4,4,10,13,14-pentamethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-6-methylheptanoic acid |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 474.371 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 474.371 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 474.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 7.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -6.261801200000002 |
| Inchi | InChI=1S/C30H50O4/c1-26(2,34)15-8-9-19(25(32)33)20-12-17-30(7)22-10-11-23-27(3,4)24(31)14-16-28(23,5)21(22)13-18-29(20,30)6/h19-20,23-24,31,34H,8-18H2,1-7H3,(H,32,33)/t19-,20-,23-,24+,28+,29-,30+/m0/s1 |
| Smiles | C[C@@]12CCC3=C([C@]1(CC[C@H]2[C@H](CCCC(C)(C)O)C(=O)O)C)CC[C@@H]4[C@@]3(CC[C@H](C4(C)C)O)C |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Iva Asperifolia (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Nelumbo Nucifera (Plant) Rel Props:Source_db:cmaup_ingredients