(3R,5bR,9S,11aR)-3-(2-hydroxypropan-2-yl)-5a,5b,8,8,11a,13b-hexamethyl-1,2,3,3a,4,5,6,7,7a,9,10,11,11b,12,13,13a-hexadecahydrocyclopenta[a]chrysene-4,7,9-triol
PubChem CID: 54750787
Connections displayed (default: 10).
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| Topological Polar Surface Area | 80.9 |
|---|---|
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 34.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 838.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | (3R,5bR,9S,11aR)-3-(2-hydroxypropan-2-yl)-5a,5b,8,8,11a,13b-hexamethyl-1,2,3,3a,4,5,6,7,7a,9,10,11,11b,12,13,13a-hexadecahydrocyclopenta[a]chrysene-4,7,9-triol |
| Prediction Hob | 0.0 |
| Xlogp | 5.7 |
| Molecular Formula | C30H52O4 |
| Prediction Swissadme | 0.0 |
| Inchi Key | USLXSBTYECTZSS-FHMFKQMJSA-N |
| Fcsp3 | 1.0 |
| Logs | -3.808 |
| Rotatable Bond Count | 1.0 |
| Logd | 4.266 |
| Compound Name | (3R,5bR,9S,11aR)-3-(2-hydroxypropan-2-yl)-5a,5b,8,8,11a,13b-hexamethyl-1,2,3,3a,4,5,6,7,7a,9,10,11,11b,12,13,13a-hexadecahydrocyclopenta[a]chrysene-4,7,9-triol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 476.387 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 476.387 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 476.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 12.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -6.301900400000002 |
| Inchi | InChI=1S/C30H52O4/c1-25(2)22(33)12-14-28(6)21-10-9-20-27(5)13-11-17(26(3,4)34)23(27)18(31)15-29(20,7)30(21,8)16-19(32)24(25)28/h17-24,31-34H,9-16H2,1-8H3/t17-,18?,19?,20?,21?,22+,23?,24?,27?,28-,29?,30-/m1/s1 |
| Smiles | C[C@]12CC[C@@H](C(C1C(C[C@@]3(C2CCC4C3(CC(C5C4(CC[C@H]5C(C)(C)O)C)O)C)C)O)(C)C)O |
| 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 - 2. Outgoing r'ship
FOUND_INto/from Rubia Cordifolia (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Rubia Schumannina (Plant) Rel Props:Source_db:cmaup_ingredients