8a-(Hydroxymethyl)-4,4,6a,6a,11,12,14b-heptamethyl-1,2,4a,5,6,8,9,10,11,12,12a,13,14,14a-tetradecahydropicen-3-one
PubChem CID: 5321609
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| Topological Polar Surface Area | 37.3 |
|---|---|
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 32.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 840.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 8a-(hydroxymethyl)-4,4,6a,6a,11,12,14b-heptamethyl-1,2,4a,5,6,8,9,10,11,12,12a,13,14,14a-tetradecahydropicen-3-one |
| Nih Violation | False |
| Prediction Hob | 1.0 |
| Xlogp | 7.4 |
| Is Pains | False |
| Molecular Formula | C30H48O2 |
| Prediction Swissadme | 0.0 |
| Inchi Key | JTUKYYPXNYJUOF-UHFFFAOYSA-N |
| Fcsp3 | 0.9 |
| Rotatable Bond Count | 1.0 |
| Compound Name | 8a-(Hydroxymethyl)-4,4,6a,6a,11,12,14b-heptamethyl-1,2,4a,5,6,8,9,10,11,12,12a,13,14,14a-tetradecahydropicen-3-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 440.365 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 440.365 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 440.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 9.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -7.193614400000002 |
| Inchi | InChI=1S/C30H48O2/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/h11,19-22,25,31H,8-10,12-18H2,1-7H3 |
| Smiles | CC1CCC2(CC=C3C4(CCC5C(C(=O)CCC5(C4CCC3(C2C1C)C)C)(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