5a,5b,8,8,11a,13b-Hexamethyl-3-propan-2-yl-1,2,6,7,7a,9,10,11,11b,12,13,13a-dodecahydrocyclopenta[a]chrysene-7,9-diol
PubChem CID: 5319863
Connections displayed (default: 10).
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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 | 866.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 5a,5b,8,8,11a,13b-hexamethyl-3-propan-2-yl-1,2,6,7,7a,9,10,11,11b,12,13,13a-dodecahydrocyclopenta[a]chrysene-7,9-diol |
| Prediction Hob | 1.0 |
| Xlogp | 7.2 |
| Molecular Formula | C30H48O2 |
| Prediction Swissadme | 0.0 |
| Inchi Key | VUBKTAWHNLXBDM-UHFFFAOYSA-N |
| Fcsp3 | 0.8666666666666667 |
| Logs | -5.028 |
| Rotatable Bond Count | 1.0 |
| Logd | 5.224 |
| Compound Name | 5a,5b,8,8,11a,13b-Hexamethyl-3-propan-2-yl-1,2,6,7,7a,9,10,11,11b,12,13,13a-dodecahydrocyclopenta[a]chrysene-7,9-diol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 440.365 |
| Formal Charge | 0.0 |
| 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 | -7.010914400000002 |
| Inchi | InChI=1S/C30H48O2/c1-18(2)19-11-14-27(5)20(19)12-16-29(7)22(27)9-10-23-28(6)15-13-24(32)26(3,4)25(28)21(31)17-30(23,29)8/h12,16,18,21-25,31-32H,9-11,13-15,17H2,1-8H3 |
| Smiles | CC(C)C1=C2C=CC3(C(C2(CC1)C)CCC4C3(CC(C5C4(CCC(C5(C)C)O)C)O)C)C |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Mollugo Pentaphylla (Plant) Rel Props:Source_db:cmaup_ingredients