2-Hydroxyrubiarbonone E
PubChem CID: 56600066
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| Compound Synonyms | 2-Hydroxyrubiarbonone E, CHEBI:69506, DTXSID501110302, Q27137845, 2,7beta,19alpha,28-tetrahydroxyarbor-1,9(11)-dien-3-one, (1R,3S,3aR,5aS,5bS,6S,7aR,11aR,13aR,13bR)-1,6,10-trihydroxy-3a-(hydroxymethyl)-5a,8,8,11a,13a-pentamethyl-3-(propan-2-yl)-1,2,3,3a,4,5,5a,5b,6,7,7a,8,11a,13,13a,13b-hexadecahydro-9H-cyclopenta[a]chrysen-9-one, (7I(2),19I+/-,21I(2))-2,7,19-Trihydroxy-17-(hydroxymethyl)-13-methyl-Aa(2)-neo-26,28-dinorgammacera-1,9(11)-dien-3-one, 1338588-86-5 |
|---|---|
| Topological Polar Surface Area | 98.0 |
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 35.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 995.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 10.0 |
| Iupac Name | (1R,3S,3aR,5aS,5bS,6S,7aR,11aR,13aR,13bR)-1,6,10-trihydroxy-3a-(hydroxymethyl)-5a,8,8,11a,13a-pentamethyl-3-propan-2-yl-2,3,4,5,5b,6,7,7a,13,13b-decahydro-1H-cyclopenta[a]chrysen-9-one |
| Prediction Hob | 0.0 |
| Xlogp | 4.7 |
| Molecular Formula | C30H46O5 |
| Prediction Swissadme | 1.0 |
| Inchi Key | UHUNEDUYMMOJKF-MGCRBRERSA-N |
| Fcsp3 | 0.8333333333333334 |
| Logs | -4.651 |
| Rotatable Bond Count | 2.0 |
| Logd | 4.012 |
| Compound Name | 2-Hydroxyrubiarbonone E |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 486.335 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 486.335 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 486.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.661296600000002 |
| Inchi | InChI=1S/C30H46O5/c1-16(2)18-12-20(33)24-29(7)9-8-17-23(28(29,6)10-11-30(18,24)15-31)19(32)13-22-26(3,4)25(35)21(34)14-27(17,22)5/h8,14,16,18-20,22-24,31-34H,9-13,15H2,1-7H3/t18-,19-,20+,22-,23-,24+,27+,28-,29+,30+/m0/s1 |
| Smiles | CC(C)[C@@H]1C[C@H]([C@H]2[C@]1(CC[C@@]3([C@@]2(CC=C4[C@H]3[C@H](C[C@@H]5[C@@]4(C=C(C(=O)C5(C)C)O)C)O)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