Rubiarbonone D
PubChem CID: 11826588
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| Compound Synonyms | Rubiarbonone D, (1R,3S,3aS,5aS,5bS,6S,7aR,11aS,13aR,13bS)-1,6-dihydroxy-3a,5a,8,8,11a,13a-hexamethyl-3-propan-2-yl-2,3,4,5,5b,6,7,7a,10,11,13,13b-dodecahydro-1H-cyclopenta[a]chrysen-9-one, (1R,3S,3aS,5aS,5bS,6S,7aR,11aS,13aR,13bS)-1,6-dihydroxy-3a,5a,8,8,11a,13a-hexamethyl-3-propan-2-yl-2,3,4,5,5b,6,7,7a,10,11,13,13b-dodecahydro-1H-cyclopenta(a)chrysen-9-one, (1S,2S,5S,6S,8R,9S,10R,14S,19R,21S)-8,21-dihydroxy-6-isopropyl-2,5,10,14,18,18-hexamethylpentacyclo(11.8.0.0^(2,10).0^(5,9).0^(14,19))henicos-12-en-17-one, (1S,2S,5S,6S,8R,9S,10R,14S,19R,21S)-8,21-dihydroxy-6-isopropyl-2,5,10,14,18,18-hexamethylpentacyclo[11.8.0.0^{2,10}.0^{5,9}.0^{14,19}]henicos-12-en-17-one, 468732-39-0 |
|---|---|
| Topological Polar Surface Area | 57.5 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 33.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 887.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 10.0 |
| Iupac Name | (1R,3S,3aS,5aS,5bS,6S,7aR,11aS,13aR,13bS)-1,6-dihydroxy-3a,5a,8,8,11a,13a-hexamethyl-3-propan-2-yl-2,3,4,5,5b,6,7,7a,10,11,13,13b-dodecahydro-1H-cyclopenta[a]chrysen-9-one |
| Prediction Hob | 1.0 |
| Xlogp | 6.0 |
| Molecular Formula | C30H48O3 |
| Prediction Swissadme | 0.0 |
| Inchi Key | GJCFGYOIXLZELH-LHASHULKSA-N |
| Fcsp3 | 0.9 |
| Logs | -5.262 |
| Rotatable Bond Count | 1.0 |
| Logd | 4.61 |
| Compound Name | Rubiarbonone D |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 456.36 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 456.36 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 456.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -6.391908200000001 |
| Inchi | InChI=1S/C30H48O3/c1-17(2)19-15-21(32)25-28(19,6)13-14-29(7)24-18(9-12-30(25,29)8)27(5)11-10-23(33)26(3,4)22(27)16-20(24)31/h9,17,19-22,24-25,31-32H,10-16H2,1-8H3/t19-,20-,21+,22-,24-,25-,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(CCC(=O)C5(C)C)C)O)C)C)C)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