ChemSpider 2D Image | 2-(3-{(2S,5R,8S,11S,14R,17S,20S,23R,26S,29S,32R,35S)-32-Benzyl-17-[(2S)-2-butanyl]-38-ethylidene-5-(4-hydroxybenzyl)-14-[(1R)-1-hydroxyethyl]-20-[(1S)-1-hydroxyethyl]-11,23,26,29,35-pentaisopropyl-8-[ 2-(methylsulfanyl)ethyl]-3,6,9,12,15,18,21,24,27,30,33,36,39-tridecaoxo-1,4,7,10,13,16,19,22,25,28,31,34,37-tridecaazacyclononatriacontan-2-yl}propyl)guanidine | C72H114N16O16S

2-(3-{(2S,5R,8S,11S,14R,17S,20S,23R,26S,29S,32R,35S)-32-Benzyl-17-[(2S)-2-butanyl]-38-ethylidene-5-(4-hydroxybenzyl)-14-[(1R)-1-hydroxyethyl]-20-[(1S)-1-hydroxyethyl]-11,23,26,29,35-pentaisopropyl-8-[ 2-(methylsulfanyl)ethyl]-3,6,9,12,15,18,21,24,27,30,33,36,39-tridecaoxo-1,4,7,10,13,16,19,22,25,28,31,34,37-tridecaazacyclononatriacontan-2-yl}propyl)guanidine

  • Molecular FormulaC72H114N16O16S
  • Average mass1491.838 Da
  • Monoisotopic mass1490.831909 Da
  • ChemSpider ID78436400

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 14 of 15 defined stereocentres

More details:

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

2-(3-{(2S,5R,8S,11S,14R,17S,20S,23R,26S,29S,32R,35S)-32-Benzyl-17-[(2S)-2-butanyl]-38-ethyliden-5-(4-hydroxybenzyl)-14-[(1R)-1-hydroxyethyl]-20-[(1S)-1-hydroxyethyl]-11,23,26,29,35-pentaisopropyl-8-[2 -(methylsulfanyl)ethyl]-3,6,9,12,15,18,21,24,27,30,33,36,39-tridecaoxo-1,4,7,10,13,16,19,22,25,28,31,34,37-tridecaazacyclononatriacontan-2-yl}propyl)guanidin [German] [ACD/IUPAC Name]
2-(3-{(2S,5R,8S,11S,14R,17S,20S,23R,26S,29S,32R,35S)-32-Benzyl-17-[(2S)-2-butanyl]-38-ethylidene-5-(4-hydroxybenzyl)-14-[(1R)-1-hydroxyethyl]-20-[(1S)-1-hydroxyethyl]-11,23,26,29,35-pentaisopropyl-8-[ 2-(methylsulfanyl)ethyl]-3,6,9,12,15,18,21,24,27,30,33,36,39-tridecaoxo-1,4,7,10,13,16,19,22,25,28,31,34,37-tridecaazacyclononatriacontan-2-yl}propyl)guanidine [ACD/IUPAC Name]
2-(3-{(2S,5R,8S,11S,14R,17S,20S,23R,26S,29S,32R,35S)-32-Benzyl-17-[(2S)-2-butanyl]-38-éthylidène-5-(4-hydroxybenzyl)-14-[(1R)-1-hydroxyéthyl]-20-[(1S)-1-hydroxyéthyl]-11,23,26,29,35-pentaisopropyl-8-[ 2-(méthylsulfanyl)éthyl]-3,6,9,12,15,18,21,24,27,30,33,36,39-tridécaoxo-1,4,7,10,13,16,19,22,25,28,31,34,37-tridécaazacyclononatriacontan-2-yl}propyl)guanidine [French] [ACD/IUPAC Name]
Guanidine, N''-[3-[(2S,5R,8S,11S,14R,17S,20S,23R,26S,29S,32R,35S)-38-ethylidene-14-[(1R)-1-hydroxyethyl]-20-[(1S)-1-hydroxyethyl]-5-[(4-hydroxyphenyl)methyl]-11,23,26,29,35-pentakis(1-methylethyl)-17- [(1S)-1-methylpropyl]-8-[2-(methylthio)ethyl]-3,6,9,12,15,18,21,24,27,30,33,36,39-tridecaoxo-32-(phenylmethyl)-1,4,7,10,13,16,19,22,25,28,31,34,37-tridecaazacyclononatriacont-2-yl]propyl]- [ACD/Index Name]
tolybyssidin B

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: 1.620
Molar Refractivity: 391.8±0.5 cm3
#H bond acceptors: 32
#H bond donors: 20
#Freely Rotating Bonds: 20
#Rule of 5 Violations: 3
ACD/LogP: 0.18
ACD/LogD (pH 5.5): -3.16
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -3.17
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 529 Å2
Polarizability: 155.3±0.5 10-24cm3
Surface Tension: 51.1±7.0 dyne/cm
Molar Volume: 1115.2±7.0 cm3

Click to predict properties on the Chemicalize site


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