ChemSpider 2D Image | (2R,3S,3'R,4'R,4a'S,5R,11a'R,13'S,13a'S,13b'R,14'S,16a'R,22a'R,24a'S)-3'-[(1R)-1,3-Dihydroxy-3-methylbutyl]-3,3',13',13b'-tetrahydroxy-5-(hydroxymethyl)-4',5,11a',13a',14',22a'-hexamethyl-4,4',4a',5,5
',6b',7',8',8a',9',11',11a',11b',12',13',13a',13b',14',16a',17b',18',19',19a',20',22',22a',22b',23'-octacosahydro-3H-spiro[furan-2,15'-furo[3'',2'':3',4']cyclopenta[1',2':5,6]naphtho[1,2-b]pyrano[3'',
4'':2',3']cyclopenta[1',2':5,6]naphtho[1,2-i | C54H76N2O11

(2R,3S,3'R,4'R,4a'S,5R,11a'R,13'S,13a'S,13b'R,14'S,16a'R,22a'R,24a'S)-3'-[(1R)-1,3-Dihydroxy-3-methylbutyl]-3,3',13',13b'-tetrahydroxy-5-(hydroxymethyl)-4',5,11a',13a',14',22a'-hexamethyl-4,4',4a',5,5 ',6b',7',8',8a',9',11',11a',11b',12',13',13a',13b',14',16a',17b',18',19',19a',20',22',22a',22b',23'-octacosahydro-3H-spiro[furan-2,15'-furo[3'',2'':3',4']cyclopenta[1',2':5,6]naphtho[1,2-b]pyrano[3'', 4'':2',3']cyclopenta[1',2':5,6]naphtho[1,2-i

  • Molecular FormulaC54H76N2O11
  • Average mass929.188 Da
  • Monoisotopic mass928.544922 Da
  • ChemSpider ID30809985
  • defined stereocentres - 15 of 21 defined stereocentres


More details:






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

(2R,3S,3'R,4'R,4a'S,5R,11a'R,13'S,13a'S,13b'R,14'S,16a'R,22a'R,24a'S)-3'-[(1R)-1,3-Dihydroxy-3-methylbutyl]-3,3',13',13b'-tetrahydroxy-5-(hydroxymethyl)-4',5,11a',13a',14',22a'-hexamethyl-4,4',4a',5,5 ',6b',7',8',8a',9',11',11a',11b',12',13',13a',13b',14',16a',17b',18',19',19a',20',22',22a',22b',23'-octacosahydro-3H-spiro[furan-2,15'-furo[3'',2'':3',4']cyclopenta[1',2':5,6]naphtho[1,2-b]pyrano[3'', 4'':2',3']cyclopenta[1',2':5,6]naphtho[1,2-i [ACD/IUPAC Name]
Spiro[furan-2(3H),15'-[1H,15H]furo[3'',2'':3',4']cyclopenta[1',2':5,6]naphtho[1,2-b]pyrano[3'',4'':2',3']cyclopenta[1',2':5,6]naphtho[1,2-i]phenazin]-24'(3'H)-one, 3'-[(1R)-1,3-dihydroxy-3-methylbutyl ]-4,4',4'a,5,5',6'b,7',8',8'a,9',11',11'a,11'b,12',13',13'a,13'b,14',16'a,17'b,18',19',19'a,20',22',22'a,22'b,23'-octacosahydro-3,3',13',13'b-tetrahydroxy-5-(hydroxymethyl)-4',5,11'a,13'a,14',22'a-hex amethyl-, (2R,3S,3'R,4'R,4a'S,5R,11a'R,13'S, [ACD/Index Name]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.4±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.660
Molar Refractivity: 246.6±0.4 cm3
#H bond acceptors: 13
#H bond donors: 7
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 4
ACD/LogP: 6.32
ACD/LogD (pH 5.5): 5.81
ACD/BCF (pH 5.5): 15307.75
ACD/KOC (pH 5.5): 34410.93
ACD/LogD (pH 7.4): 5.81
ACD/BCF (pH 7.4): 15328.75
ACD/KOC (pH 7.4): 34458.15
Polar Surface Area: 212 Å2
Polarizability: 97.8±0.5 10-24cm3
Surface Tension: 74.4±5.0 dyne/cm
Molar Volume: 667.9±5.0 cm3

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