ChemSpider 2D Image | (2R,3R,5R,20R,21S)-11-Chloro-21-hydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-8,23-dioxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.1~10,14~.0~3,5~]hexacosa-10(26),11,13,16,18-pentaen-6-yl (2S)-2-[methyl(3
-sulfanylpropanoyl)amino]propanoate | C35H48ClN3O10S

(2R,3R,5R,20R,21S)-11-Chloro-21-hydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-8,23-dioxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10(26),11,13,16,18-pentaen-6-yl (2S)-2-[methyl(3 -sulfanylpropanoyl)amino]propanoate

  • Molecular FormulaC35H48ClN3O10S
  • Average mass738.288 Da
  • Monoisotopic mass737.274902 Da
  • ChemSpider ID32689574
  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 6 of 8 defined stereocentres


More details:






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

(2R,3R,5R,20R,21S)-11-Chlor-21-hydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-8,23-dioxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10(26),11,13,16,18-pentaen-6-yl-(2S)-2-[methyl(3- sulfanylpropanoyl)amino]propanoat [German] [ACD/IUPAC Name]
(2R,3R,5R,20R,21S)-11-Chloro-21-hydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-8,23-dioxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10(26),11,13,16,18-pentaen-6-yl (2S)-2-[methyl(3 -sulfanylpropanoyl)amino]propanoate [ACD/IUPAC Name]
(2S)-2-[Méthyl(3-sulfanylpropanoyl)amino]propanoate de (2R,3R,5R,20R,21S)-11-chloro-21-hydroxy-12,20-diméthoxy-2,5,9,16-tétraméthyl-8,23-dioxo-4,24-dioxa-9,22-diazatétracyclo[19.3.1.110,14.03,5]he xacosa-10(26),11,13,16,18-pentaén-6-yle [French] [ACD/IUPAC Name]
139504-50-0 [RN]
N2'-Deacetyl-N2'-(3-mercapto-1-oxopropyl)maytansine

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

Density: 1.3±0.1 g/cm3
Boiling Point: 937.1±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 142.8±3.0 kJ/mol
Flash Point: 520.5±34.3 °C
Index of Refraction: 1.599
Molar Refractivity: 189.2±0.4 cm3
#H bond acceptors: 13
#H bond donors: 2
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 2
ACD/LogP: 4.76
ACD/LogD (pH 5.5): 3.86
ACD/BCF (pH 5.5): 508.90
ACD/KOC (pH 5.5): 3012.97
ACD/LogD (pH 7.4): 3.86
ACD/BCF (pH 7.4): 504.69
ACD/KOC (pH 7.4): 2988.05
Polar Surface Area: 195 Å2
Polarizability: 75.0±0.5 10-24cm3
Surface Tension: 59.2±5.0 dyne/cm
Molar Volume: 553.7±5.0 cm3

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