ChemSpider 2D Image | (1'S,2'S,3R,3''R,3a'S,4S,4b'R,5''S,6a'S,9a'S,13a'R,15'R,17a'S,20a'S,20b'S,22'R,22a'R,22b'S)-5''-(Hydroxymethyl)-1',4,5,5,5'',9a',13',20a',22a'-nonamethyl-3a',4,4'',4b',5,5',5'',6',6a',7',9',9a',13',13 a',14',15',16',17',17a',18',20',20a',20b',21',22',22a'-hexacosahydro-3H,3''H-dispiro[furan-2,12'-[3,11]dioxa[8,19]diazacyclopenta[de]pentaleno[2',1':5,6]naphtho[1,2-p]hexaphene-2',2''-furan]-3,3'',15' ,22',22b'(1'H)-pentol | C54H72N2O10

(1'S,2'S,3R,3''R,3a'S,4S,4b'R,5''S,6a'S,9a'S,13a'R,15'R,17a'S,20a'S,20b'S,22'R,22a'R,22b'S)-5''-(Hydroxymethyl)-1',4,5,5,5'',9a',13',20a',22a'-nonamethyl-3a',4,4'',4b',5,5',5'',6',6a',7',9',9a',13',13 a',14',15',16',17',17a',18',20',20a',20b',21',22',22a'-hexacosahydro-3H,3''H-dispiro[furan-2,12'-[3,11]dioxa[8,19]diazacyclopenta[de]pentaleno[2',1':5,6]naphtho[1,2-p]hexaphene-2',2''-furan]-3,3'',15' ,22',22b'(1'H)-pentol

  • Molecular FormulaC54H72N2O10
  • Average mass909.157 Da
  • Monoisotopic mass908.518677 Da
  • ChemSpider ID10471837

  • defined stereocentres - 19 of 20 defined stereocentres

More details:

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

(1'S,2'S,3R,3''R,3a'S,4S,4b'R,5''S,6a'S,9a'S,13a'R,15'R,17a'S,20a'S,20b'S,22'R,22a'R,22b'S)-5''-(Hydroxymethyl)-1',4,5,5,5'',9a',13',20a',22a'-nonamethyl-3a',4,4'',4b',5,5',5'',6',6a',7',9',9a',13',13 a',14',15',16',17',17a',18',20',20a',20b',21',22',22a'-hexacosahydro-3H,3''H-dispiro[furan-2,12'-[3,11]dioxa[8,19]diazacyclopenta[de]pentaleno[2',1':5,6]naphtho[1,2-p]hexaphene-2',2''-furan]-3,3'',15' ,22',22b'(1'H)-pentol [ACD/IUPAC Name]
Dispiro[furan-2(3H),12'(2'H)-[3,11]dioxa[8,19]diazacyclopenta[de]pentaleno[2',1':5,6]naphtho[1,2-p]hexaphene-2',2''(3''H)-furan]-3,3'',15',22',22'b(1'H)-pentol, 3'a,4,4'',4'b,5,5',5'',6',6'a,7',9',9'a ,13',13'a,14',15',16',17',17'a,18',20',20'a,20'b,21',22',22'a-hexacosahydro-5''-(hydroxymethyl)-1',4,5,5,5'',9'a,13',20'a,22'a-nonamethyl-, (1'S,2'S,3R,3''R,3a'S,4S,4b'R,5''S,6a'S,9a'S,13a'R,15'R,17a' S,20a'S,20b'S,22'R,22a'R,22b'S)- [ACD/Index Name]
121071-11-2 [RN]
cephalostatin 5

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: 1.679
Molar Refractivity: 243.9±0.4 cm3
#H bond acceptors: 12
#H bond donors: 6
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 4
ACD/LogP: 7.70
ACD/LogD (pH 5.5): 7.14
ACD/BCF (pH 5.5): 155689.33
ACD/KOC (pH 5.5): 181152.27
ACD/LogD (pH 7.4): 7.14
ACD/BCF (pH 7.4): 155878.67
ACD/KOC (pH 7.4): 181372.58
Polar Surface Area: 184 Å2
Polarizability: 96.7±0.5 10-24cm3
Surface Tension: 75.6±5.0 dyne/cm
Molar Volume: 646.4±5.0 cm3

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