rubiarbonol L
PubChem CID: 70698116
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| Compound Synonyms | rubiarbonol L, CHEBI:69517, DTXSID501123676, Q27137856, (1R,3S,3aR,5aS,5bS,7aR,9S,11aS,13aR,13bR)-3a-(hydroxymethyl)-5a,8,8,11a,13a-pentamethyl-3-(propan-2-yl)-2,3,3a,4,5,5a,5b,6,7,7a,8,9,10,11,11a,13,13a,13b-octadecahydro-1H-cyclopenta[a]chrysene-1,9-diol, (3I(2),19I+/-,21I(2))-17-(Hydroxymethyl)-13-methyl-Aa(2)-neo-26,28-dinorgammacer-9(11)-ene-3,19-diol, 142778-13-0 |
|---|---|
| Topological Polar Surface Area | 60.7 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 33.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 830.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 10.0 |
| Iupac Name | (1R,3S,3aR,5aS,5bS,7aR,9S,11aS,13aR,13bR)-3a-(hydroxymethyl)-5a,8,8,11a,13a-pentamethyl-3-propan-2-yl-1,2,3,4,5,5b,6,7,7a,9,10,11,13,13b-tetradecahydrocyclopenta[a]chrysene-1,9-diol |
| Prediction Hob | 1.0 |
| Xlogp | 6.3 |
| Molecular Formula | C30H50O3 |
| Prediction Swissadme | 0.0 |
| Inchi Key | DKVGZFGCLJVLKK-YXAPDXBNSA-N |
| Fcsp3 | 0.9333333333333332 |
| Logs | -5.101 |
| Rotatable Bond Count | 2.0 |
| Logd | 4.636 |
| Compound Name | rubiarbonol L |
| 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 | 10.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -6.495907400000002 |
| Inchi | InChI=1S/C30H50O3/c1-18(2)21-16-22(32)25-29(7)13-10-19-20(28(29,6)14-15-30(21,25)17-31)8-9-23-26(3,4)24(33)11-12-27(19,23)5/h10,18,20-25,31-33H,8-9,11-17H2,1-7H3/t20-,21+,22-,23+,24+,25-,27-,28+,29-,30-/m1/s1 |
| Smiles | CC(C)[C@@H]1C[C@H]([C@H]2[C@]1(CC[C@@]3([C@@]2(CC=C4[C@H]3CC[C@@H]5[C@@]4(CC[C@@H](C5(C)C)O)C)C)C)CO)O |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Rubia Yunnanensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all