ChemSpider 2D Image | Patellamide A | C35H50N8O6S2

Patellamide A

  • Molecular FormulaC35H50N8O6S2
  • Average mass742.951 Da
  • Monoisotopic mass742.329468 Da
  • ChemSpider ID138571
  • defined stereocentres - 9 of 9 defined stereocentres


More details:






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

(4S,7R,8S,11R,18S,22S,25R)-4,18-Di[(2S)-2-butanyl]-11,25-diisopropyl-7-methyl-6,20-dioxa-13,27-dithia-3,10,17,24,29,30,31,32-octaazapentacyclo[24.2.1.15,8.112,15.119,22]dotriaconta-1(28),5(32),1 2(31),14,19(30),26(29)-hexaen-2,9,16,23-tetron [German] [ACD/IUPAC Name]
(4S,7R,8S,11R,18S,22S,25R)-4,18-Di[(2S)-2-butanyl]-11,25-diisopropyl-7-methyl-6,20-dioxa-13,27-dithia-3,10,17,24,29,30,31,32-octaazapentacyclo[24.2.1.15,8.112,15.119,22]dotriaconta-1(28),5(32),1 2(31),14,19(30),26(29)-hexaene-2,9,16,23-tetrone [ACD/IUPAC Name]
(4S,7R,8S,11R,18S,22S,25R)-4,18-Di[(2S)-2-butanyl]-11,25-diisopropyl-7-méthyl-6,20-dioxa-13,27-dithia-3,10,17,24,29,30,31,32-octaazapentacyclo[24.2.1.15,8.112,15.119,22]dotriaconta-1(28),5(32),1 2(31),14,19(30),26(29)-hexaène-2,9,16,23-tétrone [French] [ACD/IUPAC Name]
6,20-Dioxa-13,27-dithia-3,10,17,24,29,30,31,32-octaazapentacyclo[24.2.1.15,8.112,15.119,22]dotriaconta-5(32),12(31),14,19(30),26(29),28-hexaene-2,9,16,23-tetrone, 7-methyl-11,25-bis(1-methylethy l)-4,18-bis[(1S)-1-methylpropyl]-, (4S,7R,8S,11R,18S,22S,25R)- [ACD/Index Name]
Patellamide A [Wiki]
13-Methyl-9,23-bis(1-methylethyl)-2,16-bis(1-methylpropyl)-14,28-dioxa-7,21-dithia-3,10,17,24,29,30,31,32-octaazapentacyclo(24.2.1.1(5,8).1(12,15).1(19,22)dotriaconta-1(29),5,8(30),15(31),19,22(32)-hexaene-4,11,18,25-tetraone methanol solvate monohydrate
81120-73-2 [RN]
Ulithiacyclamide, 1,15-de(dithiobis(methylene))-4-demethyl-8,22-dide(2-methylpropyl)-8,22-bis(1-methylethyl)-1,15-bis(1-methylpropyl)-, (1S(S),8R,15S(S),22R)-

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

nchembio829-comp2 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.4±0.1 g/cm3
Boiling Point: 995.0±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 145.3±3.0 kJ/mol
Flash Point: 555.5±34.3 °C
Index of Refraction: 1.689
Molar Refractivity: 195.7±0.5 cm3
#H bond acceptors: 14
#H bond donors: 4
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 2
ACD/LogP: -0.01
ACD/LogD (pH 5.5): 0.89
ACD/BCF (pH 5.5): 2.79
ACD/KOC (pH 5.5): 72.48
ACD/LogD (pH 7.4): 0.89
ACD/BCF (pH 7.4): 2.80
ACD/KOC (pH 7.4): 72.62
Polar Surface Area: 242 Å2
Polarizability: 77.6±0.5 10-24cm3
Surface Tension: 52.8±7.0 dyne/cm
Molar Volume: 512.8±7.0 cm3

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