ChemSpider 2D Image | [(3S,6S,9S,12S,15S,21S,24S,27R,33aS)-12,15-Di[(2S)-2-butanyl]-3,6,21,27-tetraisopropyl-24-(4-methoxybenzyl)-8,11,14,20-tetramethyl-1,4,7,10,13,16,19,22,25,28-decaoxodotriacontahydropyrido[1,2-d][1,4,7 ,10,13,16,19,22,25,28]oxanonaazacyclotriacontin-9-yl]acetic acid | C58H93N9O14

[(3S,6S,9S,12S,15S,21S,24S,27R,33aS)-12,15-Di[(2S)-2-butanyl]-3,6,21,27-tetraisopropyl-24-(4-methoxybenzyl)-8,11,14,20-tetramethyl-1,4,7,10,13,16,19,22,25,28-decaoxodotriacontahydropyrido[1,2-d][1,4,7 ,10,13,16,19,22,25,28]oxanonaazacyclotriacontin-9-yl]acetic acid

  • Molecular FormulaC58H93N9O14
  • Average mass1140.411 Da
  • Monoisotopic mass1139.684204 Da
  • ChemSpider ID425482

  • defined stereocentres - 11 of 11 defined stereocentres

More details:

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

[(3S,6S,9S,12S,15S,21S,24S,27R,33aS)-12,15-Di[(2S)-2-butanyl]-3,6,21,27-tetraisopropyl-24-(4-methoxybenzyl)-8,11,14,20-tetramethyl-1,4,7,10,13,16,19,22,25,28-decaoxodotriacontahydropyrido[1,2-d][1,4,7 ,10,13,16,19,22,25,28]oxanonaazacyclotriacontin-9-yl]acetic acid [ACD/IUPAC Name]
[(3S,6S,9S,12S,15S,21S,24S,27R,33aS)-12,15-Di[(2S)-2-butanyl]-3,6,21,27-tetraisopropyl-24-(4-methoxybenzyl)-8,11,14,20-tetramethyl-1,4,7,10,13,16,19,22,25,28-decaoxodotriacontahydropyrido[1,2-d][1,4,7 ,10,13,16,19,22,25,28]oxanonaazacyclotriacontin-9-yl]essigsäure [German] [ACD/IUPAC Name]
Acide [(3S,6S,9S,12S,15S,21S,24S,27R,33aS)-12,15-di[(2S)-2-butanyl]-3,6,21,27-tétraisopropyl-24-(4-méthoxybenzyl)-8,11,14,20-tétraméthyl-1,4,7,10,13,16,19,22,25,28-décaoxodotriacontahydropyrido[1,2-d] [1,4,7,10,13,16,19,22,25,28]oxanonaazacyclotriacontin-9-yl]acétique [French] [ACD/IUPAC Name]
Pyrido[1,2-d][1,4,7,10,13,16,19,22,25,28]oxanonaazacyclotriacontine-9-acetic acid, dotriacontahydro-24-[(4-methoxyphenyl)methyl]-8,11,14,20-tetramethyl-3,6,21,27-tetrakis(1-methylethyl)-12,15-bis[(1S) -1-methylpropyl]-1,4,7,10,13,16,19,22,25,28-decaoxo-, (3S,6S,9S,12S,15S,21S,24S,27R,33aS)- [ACD/Index Name]
2-{(4S,7S,10S,13S,16S,22S,25S,28R)-3,6,9,12,15,18,21,24,30-Nonaaza-13,16-bis((1S)-1-methylpropyl)-25-[(4-methoxyphenyl)methyl]-9,12,15,21-tetramethyl-27-oxa-2,5,8,11,14,17,20,23,26,29-decaoxo-4,7,22,28-tetrakis(methylethyl)bicyclo[28.4.0]tetratriacont-10-yl}acetic acid
Clavariopsin B
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL4474092/

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

AIDS106982 [DBID]
AIDS-106982 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 1309.0±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 205.9±3.0 kJ/mol
Flash Point: 745.4±34.3 °C
Index of Refraction: 1.564
Molar Refractivity: 303.4±0.4 cm3
#H bond acceptors: 23
#H bond donors: 5
#Freely Rotating Bonds: 13
#Rule of 5 Violations: 3
ACD/LogP: 1.20
ACD/LogD (pH 5.5): -0.01
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 4.85
ACD/LogD (pH 7.4): -1.74
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 291 Å2
Polarizability: 120.3±0.5 10-24cm3
Surface Tension: 56.3±5.0 dyne/cm
Molar Volume: 932.8±5.0 cm3

Click to predict properties on the Chemicalize site


Advertisement