ChemSpider 2D Image | (3S,6S,9R,10R,11S,12S,15E,18S,21S)-10,12-Dihydroxy-3-(3-hydroxybenzyl)-18-[(2E)-4-hydroxy-2-buten-2-yl]-6-isopropyl-11-methyl-9-(3-oxobutyl)-19-oxa-1,4,7,25-tetraazabicyclo[19.3.1]pentacosa-13,15-dien e-2,5,8,20-tetrone | C39H56N4O10

(3S,6S,9R,10R,11S,12S,15E,18S,21S)-10,12-Dihydroxy-3-(3-hydroxybenzyl)-18-[(2E)-4-hydroxy-2-buten-2-yl]-6-isopropyl-11-methyl-9-(3-oxobutyl)-19-oxa-1,4,7,25-tetraazabicyclo[19.3.1]pentacosa-13,15-dien e-2,5,8,20-tetrone

  • Molecular FormulaC39H56N4O10
  • Average mass740.883 Da
  • Monoisotopic mass740.399658 Da
  • ChemSpider ID394516

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 8 of 8 defined stereocentres

More details:

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

(13e,15e)-(3s,6s,9r,10r,11s,12s,18s,21s)-10,12-Dihydroxy-3-(3-Hydroxyben-Zyl)-18-((E)-3-Hydroxy-1-Methylpropenyl)-6-Isopropyl-11-Methyl-9-(3-Oxo-Butyl)-19-Oxa-1,4,7,25-Tetraaza-Bicyclo[19.3.1]pentacosa-13,15-Diene-2,5,8,20-Tetraone
(3S,6S,9R,10R,11S,12S,15E,18S,21S)-10,12-Dihydroxy-3-(3-hydroxybenzyl)-18-[(2E)-4-hydroxy-2-buten-2-yl]-6-isopropyl-11-methyl-9-(3-oxobutyl)-19-oxa-1,4,7,25-tetraazabicyclo[19.3.1]pentacosa-13,15-dien -2,5,8,20-tetron [German] [ACD/IUPAC Name]
(3S,6S,9R,10R,11S,12S,15E,18S,21S)-10,12-Dihydroxy-3-(3-hydroxybenzyl)-18-[(2E)-4-hydroxy-2-buten-2-yl]-6-isopropyl-11-methyl-9-(3-oxobutyl)-19-oxa-1,4,7,25-tetraazabicyclo[19.3.1]pentacosa-13,15-dien e-2,5,8,20-tetrone [ACD/IUPAC Name]
(3S,6S,9R,10R,11S,12S,15E,18S,21S)-10,12-Dihydroxy-3-(3-hydroxybenzyl)-18-[(2E)-4-hydroxy-2-butén-2-yl]-6-isopropyl-11-méthyl-9-(3-oxobutyl)-19-oxa-1,4,7,25-tétraazabicyclo[19.3.1]pentacosa-13,15-dièn e-2,5,8,20-tétrone [French] [ACD/IUPAC Name]
19-Oxa-1,4,7,25-tetraazabicyclo[19.3.1]pentacosa-13,15-diene-2,5,8,20-tetrone, 10,12-dihydroxy-18-[(1E)-3-hydroxy-1-methyl-1-propen-1-yl]-3-[(3-hydroxyphenyl)methyl]-11-methyl-6-(1-methylethyl)-9-(3-o xobutyl)-, (3S,6S,9R,10R,11S,12S,15E,18S,21S)- [ACD/Index Name]
(13E,15E)-(3S,6S,9R,10R,11S,12S,18S,21S)-10,12-DIHYDROXY-3-(3-HYDROXYBENZYL)-18-((E)-3-HYDROXY-1-METHYLPROPENYL)-6-ISOPROPYL-11-METHYL-9-(3-OXO-BUTYL)-19-OXA-1,4,7,25-TETRAAZA-BICYCLO[19.3.1]PENTACOSA-13,15-DIENE-2,5,8,20-TETRAONE
SANGLIFEHRIN A MACROCYCLE
SFM

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

Density: 1.3±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.599
Molar Refractivity: 198.1±0.4 cm3
#H bond acceptors: 14
#H bond donors: 7
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 3
ACD/LogP: -1.20
ACD/LogD (pH 5.5): 0.39
ACD/BCF (pH 5.5): 1.16
ACD/KOC (pH 5.5): 38.59
ACD/LogD (pH 7.4): 0.38
ACD/BCF (pH 7.4): 1.15
ACD/KOC (pH 7.4): 38.46
Polar Surface Area: 215 Å2
Polarizability: 78.5±0.5 10-24cm3
Surface Tension: 62.6±5.0 dyne/cm
Molar Volume: 579.9±5.0 cm3

Click to predict properties on the Chemicalize site


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