ChemSpider 2D Image | (1S,3S)-3-Glycoloyl-3,5,12-trihydroxy-10-methoxy-6,11-dioxo-1,2,3,4,6,11-hexahydro-1-tetracenyl 2,3,6-trideoxy-3-{[(2Z)-3,4-dicarboxy-2-butenoyl]amino}-alpha-L-lyxo-hexopyranoside | C33H33NO16

(1S,3S)-3-Glycoloyl-3,5,12-trihydroxy-10-methoxy-6,11-dioxo-1,2,3,4,6,11-hexahydro-1-tetracenyl 2,3,6-trideoxy-3-{[(2Z)-3,4-dicarboxy-2-butenoyl]amino}-α-L-lyxo-hexopyranoside

  • Molecular FormulaC33H33NO16
  • Average mass699.612 Da
  • Monoisotopic mass699.179932 Da
  • ChemSpider ID4944018

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 6 of 6 defined stereocentres

More details:

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

(1S,3S)-3-Glycoloyl-3,5,12-trihydroxy-10-methoxy-6,11-dioxo-1,2,3,4,6,11-hexahydro-1-tetracenyl 2,3,6-trideoxy-3-{[(2Z)-3,4-dicarboxy-2-butenoyl]amino}-α-L-lyxo-hexopyranoside [ACD/IUPAC Name]
(1S,3S)-3-Glycoloyl-3,5,12-trihydroxy-10-methoxy-6,11-dioxo-1,2,3,4,6,11-hexahydro-1-tetracenyl-2,3,6-tridesoxy-3-{[(2Z)-3,4-dicarboxy-2-butenoyl]amino}-α-L-lyxo-hexopyranosid [German] [ACD/IUPAC Name]
2,3,6-Tridésoxy-3-{[(2Z)-3,4-dicarboxy-2-butenoyl]amino}-α-L-lyxo-hexopyranoside de (1S,3S)-3,5,12-trihydroxy-3-(2-hydroxyacétyl)-10-méthoxy-6,11-dioxo-1,2,3,4,6,11-hexahydro-1-tétracényle [French] [ACD/IUPAC Name]
α-L-lyxo-Hexopyranoside, (1S,3S)-1,2,3,4,6,11-hexahydro-3,5,12-trihydroxy-3-(2-hydroxyacetyl)-10-methoxy-6,11-dioxo-1-naphthacenyl 2,3,6-trideoxy-3-[[(2Z)-3,4-dicarboxy-1-oxo-2-buten-1-yl]amino]- [ACD/Index Name]
(2Z)-2-({[(2S,3S,4S,6R)-3-HYDROXY-2-METHYL-6-{[(1S,3S)-3,5,12-TRIHYDROXY-3-(2-HYDROXYACETYL)-10-METHOXY-6,11-DIOXO-1,2,3,4,6,11-HEXAHYDROTETRACEN-1-YL]OXY}OXAN-4-YL]CARBAMOYL}METHYLIDENE)BUTANEDIOIC ACID
(2Z)-2-({[(2S,3S,4S,6R)-3-HYDROXY-2-METHYL-6-{[(1S,3S)-3,5,12-TRIHYDROXY-3-(2-HYDROXYACETYL)-10-METHOXY-6,11-DIOXO-2,4-DIHYDRO-1H-TETRACEN-1-YL]OXY}OXAN-4-YL]CARBAMOYL}METHYLIDENE)BUTANEDIOIC ACID
114390-31-7 [RN]
5,12-Naphthacenedione, 7,8,9,10-tetrahydro-6,8,11-trihydroxy-8-(hydroxyacetyl)-1-methoxy-10-((2,3,6-trideoxy-3-((3,4-dicarboxy-1-oxo-2-butenyl)amino)-α-L-lyso-hexopyraosyl)oxy)-, (8S-(8α,10α(Z)))-
Aconityldoxorubicin
CA-Dxr

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

Density: 1.7±0.1 g/cm3
Boiling Point: 1062.7±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 163.1±3.0 kJ/mol
Flash Point: 596.5±34.3 °C
Index of Refraction: 1.713
Molar Refractivity: 162.4±0.4 cm3
#H bond acceptors: 17
#H bond donors: 8
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 3
ACD/LogP: 3.13
ACD/LogD (pH 5.5): -3.26
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -4.09
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 284 Å2
Polarizability: 64.4±0.5 10-24cm3
Surface Tension: 105.1±5.0 dyne/cm
Molar Volume: 414.5±5.0 cm3

Click to predict properties on the Chemicalize site


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