ChemSpider 2D Image | (1S,2R,3S,11S,14S)-6-Chloro-2,3-dihydroxy-7,8-dimethoxy-10,14,19-trimethyl-15,16,17-trithia-10,12,19-triazapentacyclo[12.3.2.0~1,12~.0~3,11~.0~4,9~]nonadeca-4,6,8-triene-13,18-dione | C18H20ClN3O6S3

(1S,2R,3S,11S,14S)-6-Chloro-2,3-dihydroxy-7,8-dimethoxy-10,14,19-trimethyl-15,16,17-trithia-10,12,19-triazapentacyclo[12.3.2.01,12.03,11.04,9]nonadeca-4,6,8-triene-13,18-dione

  • Molecular FormulaC18H20ClN3O6S3
  • Average mass506.016 Da
  • Monoisotopic mass505.020264 Da
  • ChemSpider ID34987148

  • defined stereocentres - 5 of 5 defined stereocentres

More details:

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

(1S,2R,3S,11S,14S)-6-Chlor-2,3-dihydroxy-7,8-dimethoxy-10,14,19-trimethyl-15,16,17-trithia-10,12,19-triazapentacyclo[12.3.2.01,12.03,11.04,9]nonadeca-4,6,8-trien-13,18-dion [German] [ACD/IUPAC Name]
(1S,2R,3S,11S,14S)-6-Chloro-2,3-dihydroxy-7,8-dimethoxy-10,14,19-trimethyl-15,16,17-trithia-10,12,19-triazapentacyclo[12.3.2.01,12.03,11.04,9]nonadeca-4,6,8-triene-13,18-dione [ACD/IUPAC Name]
(1S,2R,3S,11S,14S)-6-Chloro-2,3-dihydroxy-7,8-diméthoxy-10,14,19-triméthyl-15,16,17-trithia-10,12,19-triazapentacyclo[12.3.2.01,12.03,11.04,9]nonadéca-4,6,8-triène-13,18-dione [French] [ACD/IUPAC Name]
4,12a-(Iminomethano)-12aH-[1,2,3,5]trithiazepino[5',4':1,5]pyrrolo[2,3-b]indole-5,13(4H)-dione, 10-chloro-6a,7,11b,12-tetrahydro-11b,12-dihydroxy-8,9-dimethoxy-4,7,14-trimethyl-, (4S,6aS,11bS,12R,12aS )- [ACD/Index Name]
22327-77-1 [RN]
SPORIDESMIN E
UNII-7E8A3B9UZJ

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

Density: 1.8±0.1 g/cm3
Boiling Point: 805.4±75.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.0 mmHg at 25°C
Enthalpy of Vaporization: 122.8±3.0 kJ/mol
Flash Point: 440.9±37.1 °C
Index of Refraction: 1.797
Molar Refractivity: 121.4±0.4 cm3
#H bond acceptors: 9
#H bond donors: 2
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 1
ACD/LogP: 2.89
ACD/LogD (pH 5.5): 2.37
ACD/BCF (pH 5.5): 37.43
ACD/KOC (pH 5.5): 465.31
ACD/LogD (pH 7.4): 2.37
ACD/BCF (pH 7.4): 37.43
ACD/KOC (pH 7.4): 465.31
Polar Surface Area: 179 Å2
Polarizability: 48.1±0.5 10-24cm3
Surface Tension: 101.6±5.0 dyne/cm
Molar Volume: 284.8±5.0 cm3

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