ChemSpider 2D Image | (3S,9S,13S,16S,19S)-16-Benzyl-3,19-di[(2S)-2-butanyl]-13-isopropyl-10,10,15-trimethyl-9-(4-penten-1-yl)dodecahydro-1H,9H-pyrrolo[2,1-i][1,13,4,7,10,16,19]dioxapentaazacyclodocosine-1,4,7,11,14,17,20(1 0H,19H)-heptone | C44H67N5O9

(3S,9S,13S,16S,19S)-16-Benzyl-3,19-di[(2S)-2-butanyl]-13-isopropyl-10,10,15-trimethyl-9-(4-penten-1-yl)dodecahydro-1H,9H-pyrrolo[2,1-i][1,13,4,7,10,16,19]dioxapentaazacyclodocosine-1,4,7,11,14,17,20(1 0H,19H)-heptone

  • Molecular FormulaC44H67N5O9
  • Average mass810.031 Da
  • Monoisotopic mass809.493896 Da
  • ChemSpider ID2281401

  • defined stereocentres - 7 of 8 defined stereocentres

More details:

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

(3S,9S,13S,16S,19S)-16-Benzyl-3,19-di[(2S)-2-butanyl]-13-isopropyl-10,10,15-trimethyl-9-(4-penten-1-yl)dodecahydro-1H,9H-pyrrolo[2,1-i][1,13,4,7,10,16,19]dioxapentaazacyclodocosin-1,4,7,11,14,17,20(10 H,19H)-hepton [German] [ACD/IUPAC Name]
(3S,9S,13S,16S,19S)-16-Benzyl-3,19-di[(2S)-2-butanyl]-13-isopropyl-10,10,15-trimethyl-9-(4-penten-1-yl)dodecahydro-1H,9H-pyrrolo[2,1-i][1,13,4,7,10,16,19]dioxapentaazacyclodocosine-1,4,7,11,14,17,20(1 0H,19H)-heptone [ACD/IUPAC Name]
(3S,9S,13S,16S,19S)-16-Benzyl-3,19-di[(2S)-2-butanyl]-13-isopropyl-10,10,15-triméthyl-9-(4-pentén-1-yl)dodécahydro-1H,9H-pyrrolo[2,1-i][1,13,4,7,10,16,19]dioxapentaazacyclodocosine-1,4,7,11,14,17,20(1 0H,19H)-heptone [French] [ACD/IUPAC Name]
1H,9H-Pyrrolo[2,1-i][1,13,4,7,10,16,19]dioxapentaazacyclodocosine-1,4,7,11,14,17,20(10H,19H)-heptone, dodecahydro-10,10,15-trimethyl-13-(1-methylethyl)-3,19-bis[(1S)-1-methylpropyl]-9-(4-penten-1-yl)- 16-(phenylmethyl)-, (3S,9S,13S,16S,19S)- [ACD/Index Name]
8-Benzyl-5,21-di-sec-butyl-11-isopropyl-9,14,14-trimethyl-15-pent-4-enyl-tetradecahydro-6,16-dioxa-3a,9,12,19,22-pentaaza-cyclopentacyclodocosene-4,7,10,13,17,20,23-heptaone
pitipeptolide B

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

AIDS220613 [DBID]
AIDS-220613 [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: 1034.4±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 151.5±3.0 kJ/mol
Flash Point: 579.4±34.3 °C
Index of Refraction: 1.551
Molar Refractivity: 221.2±0.4 cm3
#H bond acceptors: 14
#H bond donors: 3
#Freely Rotating Bonds: 11
#Rule of 5 Violations: 2
ACD/LogP: 2.54
ACD/LogD (pH 5.5): 3.45
ACD/BCF (pH 5.5): 244.86
ACD/KOC (pH 5.5): 1784.81
ACD/LogD (pH 7.4): 3.45
ACD/BCF (pH 7.4): 244.86
ACD/KOC (pH 7.4): 1784.80
Polar Surface Area: 181 Å2
Polarizability: 87.7±0.5 10-24cm3
Surface Tension: 50.7±5.0 dyne/cm
Molar Volume: 692.9±5.0 cm3

Click to predict properties on the Chemicalize site


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