ChemSpider 2D Image | (3S,6S,9S,12S,15S,18S)-9-[(1R)-1-Hydroxyethyl]-6-(hydroxymethyl)-12,18-diisobutyl-3-isopropyl-15-(4-methoxybenzyl)-13-methyl-1,4-dioxa-7,10,13,16-tetraazacyclooctadecane-2,5,8,11,14,17-hexone | C35H54N4O11

(3S,6S,9S,12S,15S,18S)-9-[(1R)-1-Hydroxyethyl]-6-(hydroxymethyl)-12,18-diisobutyl-3-isopropyl-15-(4-methoxybenzyl)-13-methyl-1,4-dioxa-7,10,13,16-tetraazacyclooctadecane-2,5,8,11,14,17-hexone

  • Molecular FormulaC35H54N4O11
  • Average mass706.823 Da
  • Monoisotopic mass706.378906 Da
  • ChemSpider ID9796534

  • defined stereocentres - 7 of 7 defined stereocentres

More details:

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

(3S,6S,9S,12S,15S,18S)-9-[(1R)-1-Hydroxyethyl]-6-(hydroxymethyl)-12,18-diisobutyl-3-isopropyl-15-(4-methoxybenzyl)-13-methyl-1,4-dioxa-7,10,13,16-tetraazacyclooctadecan-2,5,8,11,14,17-hexon [German] [ACD/IUPAC Name]
(3S,6S,9S,12S,15S,18S)-9-[(1R)-1-Hydroxyethyl]-6-(hydroxymethyl)-12,18-diisobutyl-3-isopropyl-15-(4-methoxybenzyl)-13-methyl-1,4-dioxa-7,10,13,16-tetraazacyclooctadecane-2,5,8,11,14,17-hexone [ACD/IUPAC Name]
(3S,6S,9S,12S,15S,18S)-9-[(1R)-1-Hydroxyéthyl]-6-(hydroxyméthyl)-12,18-diisobutyl-3-isopropyl-15-(4-méthoxybenzyl)-13-méthyl-1,4-dioxa-7,10,13,16-tétraazacyclooctadécane-2,5,8,11,14,17-hexone [French] [ACD/IUPAC Name]
1,4-Dioxa-7,10,13,16-tetraazacyclooctadecane-2,5,8,11,14,17-hexone, 9-[(1R)-1-hydroxyethyl]-6-(hydroxymethyl)-15-[(4-methoxyphenyl)methyl]-13-methyl-3-(1-methylethyl)-12,18-bis(2-methylpropyl)-, (3S,6 S,9S,12S,15S,18S)- [ACD/Index Name]
(3S,6S,9S,12S,15S,18S)-9-[(1R)-1-hydroxyethyl]-6-(hydroxymethyl)-15-(4-methoxybenzyl)-13-methyl-12,18-bis(2-methylpropyl)-3-(propan-2-yl)-1,4-dioxa-7,10,13,16-tetraazacyclooctadecane-2,5,8,11,14,17-hexone
1,4-dioxa-7,10,13,16-tetraazacyclooctadecane-2,5,8,11,14,17-hexone, 9-[(1R)-1-hydroxyethyl]-6-(hydroxymethyl)-15-[(4-methoxyphenyl)methyl]-13-methyl-3-(1-methylethyl)-12,18-bis(2-methylpropyl)-, (3S,6S,9S,12S,15S,18S)-
hirsutatin B
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL504220/

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

Density: 1.1±0.1 g/cm3
Boiling Point: 1007.0±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 154.0±3.0 kJ/mol
Flash Point: 562.8±34.3 °C
Index of Refraction: 1.490
Molar Refractivity: 181.5±0.3 cm3
#H bond acceptors: 15
#H bond donors: 5
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 3
ACD/LogP: -0.73
ACD/LogD (pH 5.5): 0.81
ACD/BCF (pH 5.5): 2.45
ACD/KOC (pH 5.5): 66.05
ACD/LogD (pH 7.4): 0.81
ACD/BCF (pH 7.4): 2.45
ACD/KOC (pH 7.4): 66.05
Polar Surface Area: 210 Å2
Polarizability: 71.9±0.5 10-24cm3
Surface Tension: 37.3±3.0 dyne/cm
Molar Volume: 627.6±3.0 cm3

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