ChemSpider 2D Image | Mertansine | C35H48ClN3O10S

Mertansine

  • Molecular FormulaC35H48ClN3O10S
  • Average mass738.288 Da
  • Monoisotopic mass737.274902 Da
  • ChemSpider ID34448592

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 8 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-12,20-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 (non-preferred name) [German] [ACD/IUPAC Name]
(1S,2R,3S,5S,6S,16E,18E,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 (2 S)-2-[methyl(3-sulfanylpropanoyl)amino]propanoate (non-preferred name) [ACD/IUPAC Name]
(2S)-2-[Méthyl(3-sulfanylpropanoyl)amino]propanoate de (1S,2R,3S,5S,6S,16E,18E,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]hexacosa-10(26),11,13,16,18-pentaén-6-yle (non-preferred name) [French] [ACD/IUPAC Name]
139504-50-0 [RN]
DDZ29HGH0E
maytansinoid DM 1
maytansinoid DM1
Mertansine [Wiki]
(14S,16S,32S,33S,2R,4S,10E,12E,14R)-86-chloro-14-hydroxy-85,14-dimethoxy-33,2,7,10-tetramethyl-12,6-dioxo-7-aza-1(6,4)-oxazinana-3(2,3)-oxirana-8(1,3)-benzenacyclotetradecaphane-10,12-dien-4-yl N-(3-mercaptopropanoyl)-N-methyl-L-alaninate
(1S,2R,3S,5S,6S,16E,18E,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]propanoateDM 1
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  • Miscellaneous

    • Chemical Class:

      An organic heterotetracyclic compound and 19-membered macrocyclic lactam that is maytansine in which one of the hydrogens of the terminal <element>N</element>-acetyl group is replaced by a sulfanylmet hyl group. ChEBI CHEBI:82755
      An organic heterotetracyclic compound and 19-membered macrocyclic lactam that is maytansine in which one of the hydrogens of the terminal N-acetyl group is replaced by a sulfanylmethyl group. ChEBI CHEBI:82755

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

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

Click to predict properties on the Chemicalize site


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