(3R)-8a-(hydroxymethyl)-4,4,6a,6a,11,12,14b-heptamethyl-2,3,4a,5,6,8,9,10,11,12,12a,13,14,14a-tetradecahydro-1H-picen-3-ol
PubChem CID: 5321608
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| Topological Polar Surface Area | 40.5 |
|---|---|
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 32.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 799.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | (3R)-8a-(hydroxymethyl)-4,4,6a,6a,11,12,14b-heptamethyl-2,3,4a,5,6,8,9,10,11,12,12a,13,14,14a-tetradecahydro-1H-picen-3-ol |
| Nih Violation | False |
| Prediction Hob | 1.0 |
| Xlogp | 7.8 |
| Is Pains | False |
| Molecular Formula | C30H50O2 |
| Prediction Swissadme | 0.0 |
| Inchi Key | FRWIVKOPOMZDMY-CNEZKIBWSA-N |
| Fcsp3 | 0.9333333333333332 |
| Rotatable Bond Count | 1.0 |
| Compound Name | (3R)-8a-(hydroxymethyl)-4,4,6a,6a,11,12,14b-heptamethyl-2,3,4a,5,6,8,9,10,11,12,12a,13,14,14a-tetradecahydro-1H-picen-3-ol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 442.381 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 442.381 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 442.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -7.407713600000001 |
| Inchi | InChI=1S/C30H50O2/c1-19-8-16-30(18-31)17-11-23-28(6)13-9-21-26(3,4)24(32)12-15-27(21,5)22(28)10-14-29(23,7)25(30)20(19)2/h11,19-22,24-25,31-32H,8-10,12-18H2,1-7H3/t19?,20?,21?,22?,24-,25?,27?,28?,29?,30?/m1/s1 |
| Smiles | CC1CCC2(CC=C3C4(CCC5C([C@@H](CCC5(C4CCC3(C2C1C)C)C)O)(C)C)C)CO |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Tamarix Chinensis (Plant) Rel Props:Source_db:cmaup_ingredients