Rubiarbonone E
PubChem CID: 637433
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| Compound Synonyms | Rubiarbonone E, (1R,3S,3aR,5aS,5bS,6S,7aR,11aS,13aR,13bR)-1,6-dihydroxy-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, 1,6-Dihydroxy-3a-hydroxymethyl-3-isopropyl-5a,8,8,11a,13a-pentamethyl-1,2,3,3a,4,5,5a,5b,6,7,7a,8,11a,13,13a,13b-hexadecahydro-cyclopenta[a]chrysen-9-one, 9H-cyclopenta[a]chrysen-9-one, 1,2,3,3a,4,5,5a,5b,6,7,7a,8,11a,13,13a,13b-hexadecahydro-1,6-dihydroxy-3a-(hydroxymethyl)-5a,8,8,11a,13a-pentamethyl-3-(1-methylethyl)-, (1R,3S,3aR,5aS,5bS,6S,7aR,11aS,1, rel-(1R,3S,3aR,5aS,5bS,6S,7aR,11aS,13aR,13bR)-1,6-dihydroxy-3a-(hydroxymethyl)-3-isopropyl-5a,8,8,11a,13a-pentamethyl-1,2,3,3a,4,5,5a,5b,6,7,7a,8,11a,13,13a,13b-hexadecahydro-9H-cyclopenta[a]chrysen-9, (1R,3S,3aR,5aS,5bS,6S,7aR,11aS,13aR,13bR)-1,6-dihydroxy-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, 1,6-Dihydroxy-3a-hydroxymethyl-3-isopropyl-5a,8,8,11a,13a-pentamethyl-1,2,3,3a,4,5,5a,5b,6,7,7a,8,11a,13,13a,13b-hexadecahydro-cyclopenta(a)chrysen-9-one, 9H-cyclopenta(a)chrysen-9-one, 1,2,3,3a,4,5,5a,5b,6,7,7a,8,11a,13,13a,13b-hexadecahydro-1,6-dihydroxy-3a-(hydroxymethyl)-5a,8,8,11a,13a-pentamethyl-3-(1-methylethyl)-, (1R,3S,3aR,5aS,5bS,6S,7aR,11aS,1, rel-(1R,3S,3aR,5aS,5bS,6S,7aR,11aS,13aR,13bR)-1,6-dihydroxy-3a-(hydroxymethyl)-3-isopropyl-5a,8,8,11a,13a-pentamethyl-1,2,3,3a,4,5,5a,5b,6,7,7a,8,11a,13,13a,13b-hexadecahydro-9H-cyclopenta(a)chrysen-9 |
|---|---|
| Topological Polar Surface Area | 77.8 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 34.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 947.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 10.0 |
| Iupac Name | (1R,3S,3aR,5aS,5bS,6S,7aR,11aS,13aR,13bR)-1,6-dihydroxy-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 | 4.8 |
| Molecular Formula | C30H46O4 |
| Prediction Swissadme | 1.0 |
| Inchi Key | LKBSFVITHXLCDA-MEKJSECDSA-N |
| Fcsp3 | 0.8333333333333334 |
| Logs | -4.715 |
| Rotatable Bond Count | 2.0 |
| Logd | 4.135 |
| Compound Name | Rubiarbonone E |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 470.34 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 470.34 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 470.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.656602800000002 |
| Inchi | InChI=1S/C30H46O4/c1-17(2)19-14-21(33)25-29(7)11-8-18-24(28(29,6)12-13-30(19,25)16-31)20(32)15-22-26(3,4)23(34)9-10-27(18,22)5/h8-10,17,19-22,24-25,31-33H,11-16H2,1-7H3/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(C=CC(=O)C5(C)C)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