(1R,3aR,5aR,5bR,7aS,9S,11R,11aS,11bS,12R,13aR,13bR)-3a,5a,5b,8,8,11a-hexamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-9,11,12-triol
PubChem CID: 12083275
Connections displayed (default: 10).
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| Topological Polar Surface Area | 60.7 |
|---|---|
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 33.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 834.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 12.0 |
| Iupac Name | (1R,3aR,5aR,5bR,7aS,9S,11R,11aS,11bS,12R,13aR,13bR)-3a,5a,5b,8,8,11a-hexamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-9,11,12-triol |
| Prediction Hob | 0.0 |
| Xlogp | 7.6 |
| Molecular Formula | C30H50O3 |
| Prediction Swissadme | 0.0 |
| Inchi Key | ZTOJWRKUTVFORP-AMZTXIEOSA-N |
| Fcsp3 | 0.9333333333333332 |
| Logs | -4.496 |
| Rotatable Bond Count | 1.0 |
| Logd | 2.644 |
| Compound Name | (1R,3aR,5aR,5bR,7aS,9S,11R,11aS,11bS,12R,13aR,13bR)-3a,5a,5b,8,8,11a-hexamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-9,11,12-triol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 458.376 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 458.376 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 458.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 12.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -7.374607400000001 |
| Inchi | InChI=1S/C30H50O3/c1-17(2)18-9-11-27(5)13-14-28(6)19(24(18)27)15-20(31)25-29(28,7)12-10-21-26(3,4)22(32)16-23(33)30(21,25)8/h18-25,31-33H,1,9-16H2,2-8H3/t18-,19+,20+,21-,22-,23+,24+,25-,27+,28+,29+,30+/m0/s1 |
| Smiles | CC(=C)[C@@H]1CC[C@]2([C@H]1[C@H]3C[C@H]([C@H]4[C@]([C@@]3(CC2)C)(CC[C@@H]5[C@@]4([C@@H](C[C@@H](C5(C)C)O)O)C)C)O)C |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Cistanche Tubulosa (Plant) Rel Props:Source_db:cmaup_ingredients