(3aS,5bR,8R,11aR,13aR)-8-(hydroxymethyl)-5a,5b,8,11a-tetramethyl-9-oxo-1-prop-1-en-2-yl-2,3,4,5,6,7,7a,10,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysene-3a-carboxylic acid
PubChem CID: 5320798
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| Topological Polar Surface Area | 74.6 |
|---|---|
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 34.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 925.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | (3aS,5bR,8R,11aR,13aR)-8-(hydroxymethyl)-5a,5b,8,11a-tetramethyl-9-oxo-1-prop-1-en-2-yl-2,3,4,5,6,7,7a,10,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysene-3a-carboxylic acid |
| Nih Violation | False |
| Prediction Hob | 1.0 |
| Xlogp | 7.2 |
| Is Pains | False |
| Molecular Formula | C30H46O4 |
| Prediction Swissadme | 0.0 |
| Inchi Key | FRBHXYYJMYBCSK-GDWYWKMOSA-N |
| Fcsp3 | 0.8666666666666667 |
| Rotatable Bond Count | 3.0 |
| Compound Name | (3aS,5bR,8R,11aR,13aR)-8-(hydroxymethyl)-5a,5b,8,11a-tetramethyl-9-oxo-1-prop-1-en-2-yl-2,3,4,5,6,7,7a,10,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysene-3a-carboxylic acid |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 470.34 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 470.34 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 470.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -7.108902800000001 |
| Inchi | InChI=1S/C30H46O4/c1-18(2)19-9-14-30(25(33)34)16-15-28(5)20(24(19)30)7-8-22-26(3)12-11-23(32)27(4,17-31)21(26)10-13-29(22,28)6/h19-22,24,31H,1,7-17H2,2-6H3,(H,33,34)/t19?,20-,21?,22?,24?,26+,27+,28?,29-,30+/m1/s1 |
| Smiles | CC(=C)C1CC[C@]2(C1[C@H]3CCC4[C@]5(CCC(=O)[C@@](C5CC[C@]4(C3(CC2)C)C)(C)CO)C)C(=O)O |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Pulsatilla Chinensis (Plant) Rel Props:Source_db:cmaup_ingredients