3-[(3R,4R,5R,8R,9R,10R,13R,14R,15R)-3-(3-hydroxyprop-1-en-2-yl)-4,9,10,13-tetramethyl-15-prop-1-en-2-yl-2,3,5,6,7,8,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-4-yl]propanoic acid
PubChem CID: 162918469
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| Topological Polar Surface Area | 57.5 |
|---|---|
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 33.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 830.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 9.0 |
| Iupac Name | 3-[(3R,4R,5R,8R,9R,10R,13R,14R,15R)-3-(3-hydroxyprop-1-en-2-yl)-4,9,10,13-tetramethyl-15-prop-1-en-2-yl-2,3,5,6,7,8,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-4-yl]propanoic acid |
| Prediction Hob | 1.0 |
| Xlogp | 8.7 |
| Molecular Formula | C30H48O3 |
| Prediction Swissadme | 0.0 |
| Inchi Key | MYYAAEZUXGSBAL-JGFKHHSSSA-N |
| Fcsp3 | 0.8333333333333334 |
| Logs | -4.406 |
| Rotatable Bond Count | 6.0 |
| Logd | 4.99 |
| Compound Name | 3-[(3R,4R,5R,8R,9R,10R,13R,14R,15R)-3-(3-hydroxyprop-1-en-2-yl)-4,9,10,13-tetramethyl-15-prop-1-en-2-yl-2,3,5,6,7,8,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-4-yl]propanoic 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 | 9.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -7.744008200000002 |
| Inchi | InChI=1S/C30H48O3/c1-19(2)21-10-13-27(4)16-17-29(6)23(26(21)27)8-9-24-28(5,14-12-25(32)33)22(20(3)18-31)11-15-30(24,29)7/h21-24,26,31H,1,3,8-18H2,2,4-7H3,(H,32,33)/t21-,22-,23+,24+,26+,27+,28-,29+,30+/m0/s1 |
| Smiles | CC(=C)[C@@H]1CC[C@]2([C@H]1[C@H]3CC[C@H]4[C@]([C@@]3(CC2)C)(CC[C@H]([C@]4(C)CCC(=O)O)C(=C)CO)C)C |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Euphorbia Humifusa (Plant) Rel Props:Source_db:cmaup_ingredients