ChemSpider 2D Image | 5-{[(5Z,8E)-4-[(Z)-[(Carboxymethyl)imino](hydroxy)methyl]-3-ethyl-6,9,11,15-tetrahydroxy-3,7-dimethyl-10-(methylamino)-2-oxa-5,8-diazabicyclo[10.3.1]hexadeca-1(16),5,8,12,14-pentaen-13-yl]sulfinyl}-4- hydroxynorvaline | C26H39N5O12S

5-{[(5Z,8E)-4-[(Z)-[(Carboxymethyl)imino](hydroxy)methyl]-3-ethyl-6,9,11,15-tetrahydroxy-3,7-dimethyl-10-(methylamino)-2-oxa-5,8-diazabicyclo[10.3.1]hexadeca-1(16),5,8,12,14-pentaen-13-yl]sulfinyl}-4- hydroxynorvaline

  • Molecular FormulaC26H39N5O12S
  • Average mass645.679 Da
  • Monoisotopic mass645.231567 Da
  • ChemSpider ID35015164

More details:

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

5-{[(5Z,8E)-4-[(Z)-[(Carboxymethyl)imino](hydroxy)methyl]-3-ethyl-6,9,11,15-tetrahydroxy-3,7-dimethyl-10-(methylamino)-2-oxa-5,8-diazabicyclo[10.3.1]hexadeca-1(16),5,8,12,14-pentaen-13-yl]sulfinyl}-4- hydroxynorvalin [German] [ACD/IUPAC Name]
5-{[(5Z,8E)-4-[(Z)-[(Carboxymethyl)imino](hydroxy)methyl]-3-ethyl-6,9,11,15-tetrahydroxy-3,7-dimethyl-10-(methylamino)-2-oxa-5,8-diazabicyclo[10.3.1]hexadeca-1(16),5,8,12,14-pentaen-13-yl]sulfinyl}-4- hydroxynorvaline [ACD/IUPAC Name]
5-{[(5Z,8E)-4-[(Z)-[(Carboxyméthyl)imino](hydroxy)méthyl]-3-éthyl-6,9,11,15-tétrahydroxy-3,7-diméthyl-10-(méthylamino)-2-oxa-5,8-diazabicyclo[10.3.1]hexadéca-1(16),5,8,12,14-pentaén-13-yl]sulfinyl}-4- hydroxynorvaline [French] [ACD/IUPAC Name]
Norvaline, 5-[[(5Z,8E)-4-[(Z)-[(carboxymethyl)imino]hydroxymethyl]-3-ethyl-6,9,11,15-tetrahydroxy-3,7-dimethyl-10-(methylamino)-2-oxa-5,8-diazabicyclo[10.3.1]hexadeca-1(16),5,8,12,14-pentaen-13-yl]sul finyl]-4-hydroxy- [ACD/Index Name]
2-amino-5-[(5Z,8E)-4-[(Z)-carboxymethyl-C-hydroxycarbonimidoyl]-3-ethyl-6,9,11,15-tetrahydroxy-3,7-dimethyl-10-(methylamino)-2-oxa-5,8-diazabicyclo[10.3.1]hexadeca-1(15),5,8,12(16),13-pentaen-13-ylsulfinyl]-4-hydroxypentanoic acid
Ustiloxin B

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

Density: 1.6±0.1 g/cm3
Boiling Point: 1033.3±75.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 158.2±3.0 kJ/mol
Flash Point: 578.7±37.1 °C
Index of Refraction: 1.675
Molar Refractivity: 149.9±0.5 cm3
#H bond acceptors: 17
#H bond donors: 11
#Freely Rotating Bonds: 11
#Rule of 5 Violations: 3
ACD/LogP: -3.35
ACD/LogD (pH 5.5): -5.85
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -6.65
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 317 Å2
Polarizability: 59.4±0.5 10-24cm3
Surface Tension: 71.7±7.0 dyne/cm
Molar Volume: 399.0±7.0 cm3

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