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Rubiarbonone C

PubChem CID: 44566786

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Compound Synonyms rubiarbonone C, CHEBI:69527, [(1R,3S,3aR,5aS,5bS,6S,7aR,11aS,13aR,13bR)-1,6-dihydroxy-5a,8,8,11a,13a-pentamethyl-9-oxo-3-(propan-2-yl)-1,2,3,4,5,5a,5b,6,7,7a,8,9,10,11,11a,13,13a,13b-octadecahydro-3aH-cyclopenta[a]chrysen-3a-yl]methyl acetate, ((1R,3S,3aR,5aS,5bS,6S,7aR,11aS,13aR,13bR)-1,6-dihydroxy-5a,8,8,11a,13a-pentamethyl-9-oxo-3-(propan-2-yl)-1,2,3,4,5,5a,5b,6,7,7a,8,9,10,11,11a,13,13a,13b-octadecahydro-3aH-cyclopenta(a)chrysen-3a-yl)methyl acetate, ((1R,3S,3aR,5aS,5bS,6S,7aR,11aS,13aR,13bR)-1,6-dihydroxy-5a,8,8,11a,13a-pentamethyl-9-oxo-3-propan-2-yl-2,3,4,5,5b,6,7,7a,10,11,13,13b-dodecahydro-1H-cyclopenta(a)chrysen-3a-yl)methyl acetate, (1S,2S,5R,6S,8R,9S,10S,14S,19S,21S)-8,21-Dihydroxy-2,9,10,14,18,18-hexamethyl-17-oxo-6-(propan-2-yl)pentacyclo(11.8.0.0,.0,.0,)henicos-12-en-5-yl acetic acid, (1S,2S,5R,6S,8R,9S,10S,14S,19S,21S)-8,21-Dihydroxy-2,9,10,14,18,18-hexamethyl-17-oxo-6-(propan-2-yl)pentacyclo[11.8.0.0,.0,.0,]henicos-12-en-5-yl acetic acid, [(1R,3S,3aR,5aS,5bS,6S,7aR,11aS,13aR,13bR)-1,6-dihydroxy-5a,8,8,11a,13a-pentamethyl-9-oxo-3-propan-2-yl-2,3,4,5,5b,6,7,7a,10,11,13,13b-dodecahydro-1H-cyclopenta[a]chrysen-3a-yl]methyl acetate, CHEMBL468043, BDBM50591917, ((1R,3S,3aR,5aS,5bS,6S,7aR,11aS,13aR,13bR)-1,6-Dihydroxy-3-isopropyl-5a,8,8,11a,13a-pentamethyl-9-oxo-1,2,3,4,5,5a,5b,6,7,7a,8,9,10,11,11a,13,13a,13b-octadecahydro-3aH-cyclopenta(a)chrysen-3a-yl)methy l acetate, 9H-Cyclopenta(a)chrysen-9-one, 3a-((acetyloxy)methyl)-1,2,3,3a,4,5,5a,5b,6,7,7a,8,10,11,11a,13,13a,13b-octadecahydro-1,6-dihydroxy-5a,8,8,11a,13a-pentamethyl-3-(1-methylethyl)-, (1R,3S,3aR,5aS,5bS,6S, 7aR,11aS,13aR,13bR)-, Q27137867, 246511-26-2
Topological Polar Surface Area 83.8
Hydrogen Bond Donor Count 2.0
Heavy Atom Count 37.0
Isotope Atom Count 0.0
Molecular Complexity 1010.0
Database Name cmaup_ingredients;npass_chem_all;pubchem
Defined Atom Stereocenter Count 10.0
Iupac Name [(1R,3S,3aR,5aS,5bS,6S,7aR,11aS,13aR,13bR)-1,6-dihydroxy-5a,8,8,11a,13a-pentamethyl-9-oxo-3-propan-2-yl-2,3,4,5,5b,6,7,7a,10,11,13,13b-dodecahydro-1H-cyclopenta[a]chrysen-3a-yl]methyl acetate
Prediction Hob 0.0
Xlogp 5.2
Molecular Formula C32H50O5
Prediction Swissadme 0.0
Inchi Key NKSVARYCVTXDAJ-DMDMSIRMSA-N
Fcsp3 0.875
Logs -4.998
Rotatable Bond Count 4.0
Logd 4.25
Compound Name Rubiarbonone C
Prediction Hob Swissadme 0.0
Exact Mass 514.366
Formal Charge 0.0
Monoisotopic Mass 514.366
Hydrogen Bond Acceptor Count 5.0
Molecular Weight 514.7
Covalent Unit Count 1.0
Total Atom Stereocenter Count 10.0
Total Bond Stereocenter Count 0.0
Esol -6.024531400000002
Inchi InChI=1S/C32H50O5/c1-18(2)21-15-23(35)27-31(8)12-9-20-26(30(31,7)13-14-32(21,27)17-37-19(3)33)22(34)16-24-28(4,5)25(36)10-11-29(20,24)6/h9,18,21-24,26-27,34-35H,10-17H2,1-8H3/t21-,22-,23+,24-,26-,27+,29+,30-,31+,32+/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)COC(=O)C)O
Nring 5.0
Defined Bond Stereocenter Count 0.0

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