ChemSpider 2D Image | (3S,6S,9S,12S,15S,18S)-15-Benzyl-9-[(1R)-1-hydroxyethyl]-6-(hydroxymethyl)-12,18-diisobutyl-3-isopropyl-13-methyl-1,4-dioxa-7,10,13,16-tetraazacyclooctadecane-2,5,8,11,14,17-hexone | C34H52N4O10

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

  • Molecular FormulaC34H52N4O10
  • Average mass676.797 Da
  • Monoisotopic mass676.368347 Da
  • ChemSpider ID9882084

  • 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)-15-Benzyl-9-[(1R)-1-hydroxyethyl]-6-(hydroxymethyl)-12,18-diisobutyl-3-isopropyl-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)-15-Benzyl-9-[(1R)-1-hydroxyethyl]-6-(hydroxymethyl)-12,18-diisobutyl-3-isopropyl-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)-15-Benzyl-9-[(1R)-1-hydroxyéthyl]-6-(hydroxyméthyl)-12,18-diisobutyl-3-isopropyl-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)-13-methyl-3-(1-methylethyl)-12,18-bis(2-methylpropyl)-15-(phenylmethyl)-, (3S,6S,9S,12S,15 S,18S)- [ACD/Index Name]
(3S,6S,9S,12S,15S,18S)-15-benzyl-9-[(1R)-1-hydroxyethyl]-6-(hydroxymethyl)-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)-13-methyl-3-(1-methylethyl)-12,18-bis(2-methylpropyl)-15-(phenylmethyl)-, (3S,6S,9S,12S,15S,18S)-
hirsutatin A
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL454263/

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

Density: 1.1±0.1 g/cm3
Boiling Point: 988.1±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 150.9±3.0 kJ/mol
Flash Point: 551.4±34.3 °C
Index of Refraction: 1.491
Molar Refractivity: 174.8±0.3 cm3
#H bond acceptors: 14
#H bond donors: 5
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 3
ACD/LogP: -0.64
ACD/LogD (pH 5.5): 0.94
ACD/BCF (pH 5.5): 3.04
ACD/KOC (pH 5.5): 77.08
ACD/LogD (pH 7.4): 0.94
ACD/BCF (pH 7.4): 3.04
ACD/KOC (pH 7.4): 77.08
Polar Surface Area: 201 Å2
Polarizability: 69.3±0.5 10-24cm3
Surface Tension: 37.4±3.0 dyne/cm
Molar Volume: 603.6±3.0 cm3

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