ChemSpider 2D Image | (2R,3S,3'S,4a'S,5R,6b'R,11a'R,13'S,13a'S,13b'R,16a'R,17b'S,22a'R,24a'S)-3,3'',13',13b',22b'-Pentahydroxy-5-(hydroxymethyl)-4',4'',5,5'',5'',11a',13a',14',22a'-nonamethyl-4,4',4'',4a',5,5',5'',6b',7',8 ',8a',9',11',11a',11b',12',13',13a',13b',14',16a',17b',18',19',19a',20',22',22a',22b',23'-triacontahydro-3H,3''H,24'H-dispiro[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, | C55H76N2O11

(2R,3S,3'S,4a'S,5R,6b'R,11a'R,13'S,13a'S,13b'R,16a'R,17b'S,22a'R,24a'S)-3,3'',13',13b',22b'-Pentahydroxy-5-(hydroxymethyl)-4',4'',5,5'',5'',11a',13a',14',22a'-nonamethyl-4,4',4'',4a',5,5',5'',6b',7',8 ',8a',9',11',11a',11b',12',13',13a',13b',14',16a',17b',18',19',19a',20',22',22a',22b',23'-triacontahydro-3H,3''H,24'H-dispiro[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,

  • Molecular FormulaC55H76N2O11
  • Average mass941.199 Da
  • Monoisotopic mass940.544922 Da
  • ChemSpider ID5143377

  • defined stereocentres - 14 of 22 defined stereocentres

More details:

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

(2R,3S,3'S,4a'S,5R,6b'R,11a'R,13'S,13a'S,13b'R,16a'R,17b'S,22a'R,24a'S)-3,3'',13',13b',22b'-Pentahydroxy-5-(hydroxymethyl)-4',4'',5,5'',5'',11a',13a',14',22a'-nonamethyl-4,4',4'',4a',5,5',5'',6b',7',8 ',8a',9',11',11a',11b',12',13',13a',13b',14',16a',17b',18',19',19a',20',22',22a',22b',23'-triacontahydro-3H,3''H,24'H-dispiro[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, [ACD/IUPAC Name]
Dispiro[furan-2(3H),15'-[1H,3H]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]phenazine-3'(24'H),2''(3''H)-furan]-24'-one, 4,4',4'',4'a,5 ,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'-triacontahydro-3,3'',13',13'b,22'b-pentahydroxy-5-(hydroxymethyl)-4',4'',5,5'',5'',11'a,13'a,1 4',22'a-nonamethyl-, (2R,3S,3'S,4a'S,5R,6b'R [ACD/Index Name]
From cephalodiscus gilchristi

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

NCI60_003345 [DBID]

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

Density: 1.4±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.662
Molar Refractivity: 249.4±0.4 cm3
#H bond acceptors: 13
#H bond donors: 6
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 4
ACD/LogP: 6.83
ACD/LogD (pH 5.5): 6.54
ACD/BCF (pH 5.5): 55041.98
ACD/KOC (pH 5.5): 86068.74
ACD/LogD (pH 7.4): 6.54
ACD/BCF (pH 7.4): 55096.88
ACD/KOC (pH 7.4): 86154.59
Polar Surface Area: 201 Å2
Polarizability: 98.9±0.5 10-24cm3
Surface Tension: 73.2±5.0 dyne/cm
Molar Volume: 674.2±5.0 cm3

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