ChemSpider 2D Image | (1Z)-3-(4-Azido-3-iodophenyl)-N-{2-[(E)-(hydroxy{[(3R,5S,6S,6aS,10S,10bS)-6,10,10b-trihydroxy-3,4a,7,7,10a-pentamethyl-1-oxo-3-vinyldodecahydro-1H-benzo[f]chromen-5-yl]oxy}methylene)amino]ethyl}propan imidic acid | C32H44IN5O8

(1Z)-3-(4-Azido-3-iodophenyl)-N-{2-[(E)-(hydroxy{[(3R,5S,6S,6aS,10S,10bS)-6,10,10b-trihydroxy-3,4a,7,7,10a-pentamethyl-1-oxo-3-vinyldodecahydro-1H-benzo[f]chromen-5-yl]oxy}methylene)amino]ethyl}propan imidic acid

  • Molecular FormulaC32H44IN5O8
  • Average mass753.625 Da
  • Monoisotopic mass753.223450 Da
  • ChemSpider ID58816689

  • defined stereocentres - 6 of 8 defined stereocentres

More details:

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

(1Z)-3-(4-Azido-3-iodophenyl)-N-{2-[(E)-(hydroxy{[(3R,5S,6S,6aS,10S,10bS)-6,10,10b-trihydroxy-3,4a,7,7,10a-pentamethyl-1-oxo-3-vinyldodecahydro-1H-benzo[f]chromen-5-yl]oxy}methylene)amino]ethyl}propan imidic acid [ACD/IUPAC Name]
(1Z)-3-(4-Azido-3-iodphenyl)-N-{2-[(E)-(hydroxy{[(3R,5S,6S,6aS,10S,10bS)-6,10,10b-trihydroxy-3,4a,7,7,10a-pentamethyl-1-oxo-3-vinyldodecahydro-1H-benzo[f]chromen-5-yl]oxy}methylen)amino]ethyl}propanim idsäure [German] [ACD/IUPAC Name]
Acide (1Z)-3-(4-azido-3-iodophényl)-N-{2-[(E)-(hydroxy{[(3R,5S,6S,6aS,10S,10bS)-6,10,10b-trihydroxy-3,4a,7,7,10a-pentaméthyl-1-oxo-3-vinyldodécahydro-1H-benzo[f]chromén-5-yl]oxy}méthylène)amino]éthyl} propanimidique [French] [ACD/IUPAC Name]
Benzenepropanimidic acid, 4-azido-N-[2-[[(1E)-[[(3R,5S,6S,6aS,10S,10bS)-3-ethenyldodecahydro-6,10,10b-trihydroxy-3,4a,7,7,10a-pentamethyl-1-oxo-1H-naphtho[2,1-b]pyran-5-yl]oxy]hydroxymethylene]amino]e thyl]-3-iodo- [ACD/Index Name]
(3R,4AR,5S,6S,6AS,10S,10AR,10BS)-3-ETHENYL-6,10,10B-TRIHYDROXY-3,4A,7,7,10A-PENTAMETHYL-1-OXO-DODECAHYDRO-1H-NAPHTHO[2,1-B]PYRAN-5-YL N-{2-[3-(4-AZIDO-3-IODOPHENYL)PROPANAMIDO]ETHYL}CARBAMATE
(3R,4AR,5S,6S,6AS,10S,10AR,10BS)-3-ETHENYL-6,10,10B-TRIHYDROXY-3,4A,7,7,10A-PENTAMETHYL-1-OXO-HEXAHYDRO-2H-NAPHTHO[2,1-B]PYRAN-5-YL N-{2-[3-(4-AZIDO-3-IODOPHENYL)PROPANAMIDO]ETHYL}CARBAMATE
136133-69-2 [RN]
CARBAMIC ACID,[2-[[3-[4-AZIDO-3-(IODO-125I)PHENYL]-1-OXOPROPYL]AMINO]ETHYL]-,(3R,4AR,5S,6S,6AS,10S,10AR,10BS)-3-ETHENYLDODECAHYDRO-6,10,10B-TRIHYDROXY-3,4A,7,7,10A-PENTAMETHYL-1-OXO-1H-NAPHTHO[2,1-B]PYRAN-5-YLESTER (9CI)

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

Density:
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction:
Molar Refractivity:
#H bond acceptors: 13
#H bond donors: 5
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 4
ACD/LogP: 7.65
ACD/LogD (pH 5.5): 4.53
ACD/BCF (pH 5.5): 944.18
ACD/KOC (pH 5.5): 2443.86
ACD/LogD (pH 7.4): 4.52
ACD/BCF (pH 7.4): 913.32
ACD/KOC (pH 7.4): 2363.97
Polar Surface Area: 174 Å2
Polarizability:
Surface Tension:
Molar Volume:

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