ChemSpider 2D Image | 1-[(5R,6S,7S,9Z,10aS)-9-[Amino(hydroxy)methylene]-7-(dimethylamino)-1,6,10a,12-tetrahydroxy-5-methyl-8,10,11-trioxo-5,5a,6,6a,7,8,9,10,10a,11-decahydro-2-tetracenyl]-3-(1-naphthyl)thiourea | C33H32N4O8S

1-[(5R,6S,7S,9Z,10aS)-9-[Amino(hydroxy)methylene]-7-(dimethylamino)-1,6,10a,12-tetrahydroxy-5-methyl-8,10,11-trioxo-5,5a,6,6a,7,8,9,10,10a,11-decahydro-2-tetracenyl]-3-(1-naphthyl)thiourea

  • Molecular FormulaC33H32N4O8S
  • Average mass644.694 Da
  • Monoisotopic mass644.194092 Da
  • ChemSpider ID8480379

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 4 of 6 defined stereocentres

More details:

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

1-[(5R,6S,7S,9Z,10aS)-9-[Amino(hydroxy)methylen]-7-(dimethylamino)-1,6,10a,12-tetrahydroxy-5-methyl-8,10,11-trioxo-5,5a,6,6a,7,8,9,10,10a,11-decahydro-2-tetracenyl]-3-(1-naphthyl)thioharnstoff [German] [ACD/IUPAC Name]
1-[(5R,6S,7S,9Z,10aS)-9-[Amino(hydroxy)methylene]-7-(dimethylamino)-1,6,10a,12-tetrahydroxy-5-methyl-8,10,11-trioxo-5,5a,6,6a,7,8,9,10,10a,11-decahydro-2-tetracenyl]-3-(1-naphthyl)thiourea [ACD/IUPAC Name]
1-[(5R,6S,7S,9Z,10aS)-9-[Amino(hydroxy)méthylène]-7-(diméthylamino)-1,6,10a,12-tétrahydroxy-5-méthyl-8,10,11-trioxo-5,5a,6,6a,7,8,9,10,10a,11-décahydro-2-tétracényl]-3-(1-naphtyl)thiourée [French] [ACD/IUPAC Name]
Thiourea, N-[(5R,6S,7S,9Z,10aS)-9-(aminohydroxymethylene)-7-(dimethylamino)-5,5a,6,6a,7,8,9,10,10a,11-decahydro-1,6,10a,12-tetrahydroxy-5-methyl-8,10,11-trioxo-2-naphthacenyl]-N'-1-naphthalenyl- [ACD/Index Name]

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

Density: 1.6±0.1 g/cm3
Boiling Point: 840.4±75.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.3 mmHg at 25°C
Enthalpy of Vaporization: 128.0±3.0 kJ/mol
Flash Point: 462.1±37.1 °C
Index of Refraction: 1.804
Molar Refractivity: 170.3±0.4 cm3
#H bond acceptors: 12
#H bond donors: 9
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 3
ACD/LogP: 3.08
ACD/LogD (pH 5.5): -0.59
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -1.22
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 238 Å2
Polarizability: 67.5±0.5 10-24cm3
Surface Tension: 106.5±5.0 dyne/cm
Molar Volume: 397.2±5.0 cm3

Click to predict properties on the Chemicalize site


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