ChemSpider 2D Image | (1'S,2S,8'R,10'R,17'R,19'S)-8'-[(4-O-Acetyl-2,6-dideoxy-3-C-methyl-alpha-D-lyxo-hexopyranosyl)oxy]-19'-(dimethoxymethyl)-10',13'-dihydroxy-6'-methoxy-3'-methyl-11'-oxo-17'H-spiro[oxirane-2,18'-[16,20, 22]trioxahexacyclo[17.2.1.0~2,15~.0~5,14~.0~7,12~.0~17,21~]docosa[2(15),3,5(14),6,12]pentaen]-17'-yl 4-C-acetyl-2,6-dideoxy-alpha-L-arabino-hexopyranoside | C42H52O20

(1'S,2S,8'R,10'R,17'R,19'S)-8'-[(4-O-Acetyl-2,6-dideoxy-3-C-methyl-α-D-lyxo-hexopyranosyl)oxy]-19'-(dimethoxymethyl)-10',13'-dihydroxy-6'-methoxy-3'-methyl-11'-oxo-17'H-spiro[oxirane-2,18'-[16,20, 22]trioxahexacyclo[17.2.1.02,15.05,14.07,12.017,21]docosa[2(15),3,5(14),6,12]pentaen]-17'-yl 4-C-acetyl-2,6-dideoxy-α-L-arabino-hexopyranoside

  • Molecular FormulaC42H52O20
  • Average mass876.850 Da
  • Monoisotopic mass876.305176 Da
  • ChemSpider ID59701723

  • defined stereocentres - 14 of 15 defined stereocentres

More details:

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

(1'S,2S,8'R,10'R,17'R,19'S)-8'-[(4-O-Acetyl-2,6-dideoxy-3-C-methyl-α-D-lyxo-hexopyranosyl)oxy]-19'-(dimethoxymethyl)-10',13'-dihydroxy-6'-methoxy-3'-methyl-11'-oxo-17'H-spiro[oxirane-2,18'-[16,20, 22]trioxahexacyclo[17.2.1.02,15.05,14.07,12.017,21]docosa[2(15),3,5(14),6,12]pentaen]-17'-yl 4-C-acetyl-2,6-dideoxy-α-L-arabino-hexopyranoside [ACD/IUPAC Name]
(1'S,2S,8'R,10'R,17'R,19'S,21'S)-8'-[(4-O-Acetyl-2,6-dideoxy-3-C-methyl-α-D-lyxo-hexopyranosyl)oxy]-19'-(dimethoxymethyl)-10',13'-dihydroxy-6'-methoxy-3'-methyl-11'-oxo-17'H-spiro[oxirane-2,18'-[1 6,20,22]trioxahexacyclo[17.2.1.02,15.05,14.07,12.017,21]docosa[2(15),3,5(14),6,12]pentaen]-17'-yl 4-C-acetyl-2,6-dideoxy-α-L-arabino-hexopyranoside [ACD/IUPAC Name]
Trioxacarcin A

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

Density: 1.6±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.656
Molar Refractivity: 206.9±0.4 cm3
#H bond acceptors: 20
#H bond donors: 5
#Freely Rotating Bonds: 11
#Rule of 5 Violations: 4
ACD/LogP: 6.58
ACD/LogD (pH 5.5): 3.32
ACD/BCF (pH 5.5): 194.67
ACD/KOC (pH 5.5): 1511.04
ACD/LogD (pH 7.4): 3.10
ACD/BCF (pH 7.4): 118.39
ACD/KOC (pH 7.4): 918.92
Polar Surface Area: 266 Å2
Polarizability: 82.0±0.5 10-24cm3
Surface Tension: 78.6±5.0 dyne/cm
Molar Volume: 563.3±5.0 cm3

Click to predict properties on the Chemicalize site


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