ChemSpider 2D Image | (3S,4aR,9S,10aS,13S,21R,22aR,25S)-3-Chloro-9,21-dihydroxy-13-(hydroxymethyl)-13-methyl-25-[(2E,4E)-6-methyl-2,4-heptadien-1-yl]hexadecahydro-7H,19H-tripyridazino[1,6-d:1',6'-j:1'',6''-m][1,4,7,10,13,1 6]oxapentaazacyclooctadecine-5,11,14,17,23,26(1H,16H)-hexone | C31H47ClN8O10

(3S,4aR,9S,10aS,13S,21R,22aR,25S)-3-Chloro-9,21-dihydroxy-13-(hydroxymethyl)-13-methyl-25-[(2E,4E)-6-methyl-2,4-heptadien-1-yl]hexadecahydro-7H,19H-tripyridazino[1,6-d:1',6'-j:1'',6''-m][1,4,7,10,13,1 6]oxapentaazacyclooctadecine-5,11,14,17,23,26(1H,16H)-hexone

  • Molecular FormulaC31H47ClN8O10
  • Average mass727.206 Da
  • Monoisotopic mass726.310364 Da
  • ChemSpider ID17261133

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 8 of 8 defined stereocentres

More details:

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(3S,4aR,9S,10aS,13S,21R,22aR,25S)-3-Chlor-9,21-dihydroxy-13-(hydroxymethyl)-13-methyl-25-[(2E,4E)-6-methyl-2,4-heptadien-1-yl]hexadecahydro-7H,19H-tripyridazino[1,6-d:1',6'-j:1'',6''-m][1,4,7,10,13,16 ]oxapentaazacyclooctadecin-5,11,14,17,23,26(1H,16H)-hexon [German] [ACD/IUPAC Name]
(3S,4aR,9S,10aS,13S,21R,22aR,25S)-3-Chloro-9,21-dihydroxy-13-(hydroxymethyl)-13-methyl-25-[(2E,4E)-6-methyl-2,4-heptadien-1-yl]hexadecahydro-7H,19H-tripyridazino[1,6-d:1',6'-j:1'',6''-m][1,4,7,10,13,1 6]oxapentaazacyclooctadecine-5,11,14,17,23,26(1H,16H)-hexone [ACD/IUPAC Name]
(3S,4aR,9S,10aS,13S,21R,22aR,25S)-3-Chloro-9,21-dihydroxy-13-(hydroxyméthyl)-13-méthyl-25-[(2E,4E)-6-méthyl-2,4-heptadién-1-yl]hexadécahydro-7H,19H-tripyridazino[1,6-d:1',6'-j:1'',6''-m][1,4,7,10,13,1 6]oxapentaazacyclooctadécine-5,11,14,17,23,26(1H,16H)-hexone [French] [ACD/IUPAC Name]
7H,19H-Tripyridazino[1,6-d:1',6'-j:1'',6''-m][1,4,7,10,13,16]oxapentaazacyclooctadecine-5,11,14,17,23,26(1H,16H)-hexone, 3-chlorohexadecahydro-9,21-dihydroxy-13-(hydroxymethyl)-13-methyl-25-[(2E,4E)-6 -methyl-2,4-heptadien-1-yl]-, (3S,4aR,9S,10aS,13S,21R,22aR,25S)- [ACD/Index Name]
99270-01-6 [RN]
piperazimycin A
Sohbumycin

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

Density: 1.5±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.639
Molar Refractivity: 178.9±0.4 cm3
#H bond acceptors: 18
#H bond donors: 8
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 3
ACD/LogP: -6.63
ACD/LogD (pH 5.5): -5.64
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -5.64
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 242 Å2
Polarizability: 70.9±0.5 10-24cm3
Surface Tension: 76.6±5.0 dyne/cm
Molar Volume: 497.2±5.0 cm3

Click to predict properties on the Chemicalize site


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