ChemSpider 2D Image | (3S,5R,6E,10S,11S,14S,16S,20S,22R,23Z,28R,29R,30S,32R,33S,36R,37R,42R,44S,51R)-36-[(4S,5E)-7-Chloro-4-hydroxy-2-methylene-5,7-octadien-1-yl]-3,20,30,32,33,37,44-heptahydroxy-16-methoxy-3,11,29,47,51-p entamethyl-9,35,39,46,48,49,50,52-octaoxaoctacyclo[40.3.1.1~1,5~.1~7,10~.1~14,18~.1~18,22~.1~28,32~.1~34,38~]dopentaconta-6,23-diene-12,40-dione | C59H89ClO19

(3S,5R,6E,10S,11S,14S,16S,20S,22R,23Z,28R,29R,30S,32R,33S,36R,37R,42R,44S,51R)-36-[(4S,5E)-7-Chloro-4-hydroxy-2-methylene-5,7-octadien-1-yl]-3,20,30,32,33,37,44-heptahydroxy-16-methoxy-3,11,29,47,51-p entamethyl-9,35,39,46,48,49,50,52-octaoxaoctacyclo[40.3.1.11,5.17,10.114,18.118,22.128,32.134,38]dopentaconta-6,23-diene-12,40-dione

  • Molecular FormulaC59H89ClO19
  • Average mass1137.780 Da
  • Monoisotopic mass1136.568604 Da
  • ChemSpider ID57641822

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 18 of 24 defined stereocentres

More details:

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

(3S,5R,6E,10S,11S,14S,16S,20S,22R,23Z,28R,29R,30S,32R,33S,36R,37R,42R,44S,51R)-36-[(4S,5E)-7-Chlor-4-hydroxy-2-methylen-5,7-octadien-1-yl]-3,20,30,32,33,37,44-heptahydroxy-16-methoxy-3,11,29,47,51-pen ;tamethyl-9,35,39,46,48,49,50,52-octaoxaoctacyclo[40.3.1.11,5.17,10.114,18.118,22.128,32.134,38]dopentaconta-6,23-dien-12,40-dion [German] [ACD/IUPAC Name]
(3S,5R,6E,10S,11S,14S,16S,20S,22R,23Z,28R,29R,30S,32R,33S,36R,37R,42R,44S,51R)-36-[(4S,5E)-7-Chloro-4-hydroxy-2-methylene-5,7-octadien-1-yl]-3,20,30,32,33,37,44-heptahydroxy-16-methoxy-3,11,29,47,51-p ;entamethyl-9,35,39,46,48,49,50,52-octaoxaoctacyclo[40.3.1.11,5.17,10.114,18.118,22.128,32.134,38]dopentaconta-6,23-diene-12,40-dione [ACD/IUPAC Name]
(3S,5R,6E,10S,11S,14S,16S,20S,22R,23Z,28R,29R,30S,32R,33S,36R,37R,42R,44S,51R)-36-[(4S,5E)-7-Chloro-4-hydroxy-2-méthylène-5,7-octadién-1-yl]-3,20,30,32,33,37,44-heptahydroxy-16-méthoxy-3,11,29,47,51-p ;entaméthyl-9,35,39,46,48,49,50,52-octaoxaoctacyclo[40.3.1.11,5.17,10.114,18.118,22.128,32.134,38]dopentaconta-6,23-diène-12,40-dione [French] [ACD/IUPAC Name]
153698-80-7 [RN]
Spongiostatin 5

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

Density: 1.3±0.1 g/cm3
Boiling Point: 1192.4±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 199.5±6.0 kJ/mol
Flash Point: 674.9±34.3 °C
Index of Refraction: 1.597
Molar Refractivity: 290.1±0.4 cm3
#H bond acceptors: 19
#H bond donors: 8
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 3
ACD/LogP: 4.06
ACD/LogD (pH 5.5): 4.16
ACD/BCF (pH 5.5): 851.68
ACD/KOC (pH 5.5): 4356.06
ACD/LogD (pH 7.4): 4.16
ACD/BCF (pH 7.4): 851.66
ACD/KOC (pH 7.4): 4355.93
Polar Surface Area: 279 Å2
Polarizability: 115.0±0.5 10-24cm3
Surface Tension: 63.2±5.0 dyne/cm
Molar Volume: 851.5±5.0 cm3

Click to predict properties on the Chemicalize site


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