ChemSpider 2D Image | (1S,2R,3S,5S,6S,16E,18E,20R,21S)-11-Chloro-21-hydroxy-12,15,20-trimethoxy-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-y l 2-methylpropanoate | C33H45ClN2O10

(1S,2R,3S,5S,6S,16E,18E,20R,21S)-11-Chloro-21-hydroxy-12,15,20-trimethoxy-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-y l 2-methylpropanoate

  • Molecular FormulaC33H45ClN2O10
  • Average mass665.171 Da
  • Monoisotopic mass664.276245 Da
  • ChemSpider ID23327385

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 7 of 8 defined stereocentres

More details:

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

(1S,2R,3S,5S,6S,16E,18E,20R,21S)-11-Chlor-21-hydroxy-12,15,20-trimethoxy-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 -2-methylpropanoat [German] [ACD/IUPAC Name]
(1S,2R,3S,5S,6S,16E,18E,20R,21S)-11-Chloro-21-hydroxy-12,15,20-trimethoxy-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-y l 2-methylpropanoate [ACD/IUPAC Name]
2-Méthylpropanoate de (1S,2R,3S,5S,6S,16E,18E,20R,21S)-11-chloro-21-hydroxy-12,15,20-triméthoxy-2,5,9,16-tétraméthyl-8,23-dioxo-4,24-dioxa-9,22-diazatétracyclo[19.3.1.110,14.03,5]hexacosa-10(26),1
 1,13,16,18-pentaén-6-yle [French] [ACD/IUPAC Name]
Propanoic acid, 2-methyl-, (1S,2R,3S,5S,6S,16E,18E,20R,21S)-11-chloro-21-hydroxy-12,15,20-trimethoxy-2,5,9,16-tetramethyl-8,23-dioxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10, 
12,14(26),16,18-pentaen-6-yl ester [ACD/Index Name]
(1S,2R,3S,5S,6S,16E,18E,20R,21S)-11-chloro-21-hydroxy-12,15,20-trimethoxy-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 2-methylpropanoate
117860-08-9 [RN]
15-methoxyansamitocin P-3
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL444188/
Maytansine, 2-de(acetylmethylamino)-15-methoxy-2-methyl-
propanoic acid, 2-methyl-, (1S,2R,3S,5S,6S,16E,18E,20R,21S)-11-chloro-21-hydroxy-12,15,20-trimethoxy-2,5,9,16-tetramethyl-8,23-dioxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl ester

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

Density: 1.3±0.1 g/cm3
Boiling Point: 843.5±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.3 mmHg at 25°C
Enthalpy of Vaporization: 128.5±3.0 kJ/mol
Flash Point: 463.9±34.3 °C
Index of Refraction: 1.578
Molar Refractivity: 169.8±0.4 cm3
#H bond acceptors: 12
#H bond donors: 2
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 2
ACD/LogP: 3.94
ACD/LogD (pH 5.5): 3.79
ACD/BCF (pH 5.5): 449.96
ACD/KOC (pH 5.5): 2758.95
ACD/LogD (pH 7.4): 3.79
ACD/BCF (pH 7.4): 448.48
ACD/KOC (pH 7.4): 2749.85
Polar Surface Area: 145 Å2
Polarizability: 67.3±0.5 10-24cm3
Surface Tension: 54.5±5.0 dyne/cm
Molar Volume: 511.4±5.0 cm3

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