Found 16 results

Search term: MF = 'C_{54}H_{76}N_{2}O_{9}'
ChemSpider 2D Image | (1''S,2R,2''R,3'S,3a'S,3a''S,4'S,4a''S,4b''R,5'R,5'''S,6a'S,6a''S,9a''S,9b''S,12a''R,14a''S,17a''S,17b''R,19a''R,19b''R)-4',4a'',5'''-Trihydroxy-1'',3',4',5,5,5''',9a'',17a'',19a''-nonamethyl-1'',3''' ,3a',3a'',4,4',4'',4''',4a'',4b'',5,5'',5''',6',6'',6''',6a',6a'',7'',9'',9a'',9b'',10'',12a'',13'',14'',14a'',15'',17'',17a'',17b'',18'',19a'',19b''-tetratriacontahydro-3H,3'H-trispiro[furan-2,2'-cyc lopenta[b]furan-5',12''-furo[3'',2'':3',4']c | C54H76N2O9

(1''S,2R,2''R,3'S,3a'S,3a''S,4'S,4a''S,4b''R,5'R,5'''S,6a'S,6a''S,9a''S,9b''S,12a''R,14a''S,17a''S,17b''R,19a''R,19b''R)-4',4a'',5'''-Trihydroxy-1'',3',4',5,5,5''',9a'',17a'',19a''-nonamethyl-1'',3''' ,3a',3a'',4,4',4'',4''',4a'',4b'',5,5'',5''',6',6'',6''',6a',6a'',7'',9'',9a'',9b'',10'',12a'',13'',14'',14a'',15'',17'',17a'',17b'',18'',19a'',19b''-tetratriacontahydro-3H,3'H-trispiro[furan-2,2'-cyc lopenta[b]furan-5',12''-furo[3'',2'':3',4']c

  • Molecular FormulaC54H76N2O9
  • Average mass897.189 Da
  • Monoisotopic mass896.555054 Da
  • ChemSpider ID23314527

  • defined stereocentres - 21 of 21 defined stereocentres

More details:

Validated by Experts, Validated by Users, Non-Validated, Removed by Users

(1''S,2R,2''R,3'S,3a'S,3a''S,4'S,4a''S,4b''R,5'R,5'''S,6a'S,6a''S,9a''S,9b''S,12a''R,14a''S,17a''S,17b''R,19a''R,19b''R)-4',4a'',5'''-Trihydroxy-1'',3',4',5,5,5''',9a'',17a'',19a''-nonamethyl-1'',3''' ,3a',3a'',4,4',4'',4''',4a'',4b'',5,5'',5''',6',6'',6''',6a',6a'',7'',9'',9a'',9b'',10'',12a'',13'',14'',14a'',15'',17'',17a'',17b'',18'',19a'',19b''-tetratriacontahydro-3H,3'H-trispiro[furan-2,2'-cyc lopenta[b]furan-5',12''-furo[3'',2'':3',4']c [ACD/IUPAC Name]
Trispiro[furan-2(3H),2'-[2H]cyclopenta[b]furan-5'(3'H),12''(2''H)-furo[3'',2'':3',4']cyclopenta[1',2':5,6]naphth[1,2-b]indeno[4,5-i]phenazine-2'',2'''-[2H]pyran]-11'',19''-dione, 1'',3''',3'a,3''a,4,4 ',4'',4''',4''a,4''b,5,5'',5''',6',6'',6''',6'a,6''a,7'',9'',9''a,9''b,10'',12''a,13'',14'',14''a,15'',17'',17''a,17''b,18'',19''a,19''b-tetratriacontahydro-4',4''a,5'''-trihydroxy-1'',3',4',5,5,5''', 9''a,17''a,19''a-nonamethyl-, (1''S,2R,2''R, [ACD/Index Name]
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL402518/
ritterazine U

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.3±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.631
Molar Refractivity: 241.0±0.4 cm3
#H bond acceptors: 11
#H bond donors: 3
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 3
ACD/LogP: 5.59
ACD/LogD (pH 5.5): 5.77
ACD/BCF (pH 5.5): 14195.67
ACD/KOC (pH 5.5): 32622.65
ACD/LogD (pH 7.4): 5.77
ACD/BCF (pH 7.4): 14216.29
ACD/KOC (pH 7.4): 32670.04
Polar Surface Area: 158 Å2
Polarizability: 95.5±0.5 10-24cm3
Surface Tension: 64.8±5.0 dyne/cm
Molar Volume: 676.7±5.0 cm3

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