Found 3 results

Search term: FTXBOLNDVPQAFJ (Found by InChIKey (skeleton match))
ChemSpider 2D Image | 2,2'-[(3S,6S,9R,12S,18R,21R,27S,30R,33S,34R)-6,30-Bis(2-aminoethyl)-21-(2-amino-2-oxoethyl)-3-benzyl-9-[(2S)-2-butanyl]-33-{[N-(3-hydroxy-8-methyldecanoyl)-D-seryl]amino}-12-(1H-indol-3-ylmethyl)-34-m ethyl-2,5,8,11,14,17,20,23,26,29,32-undecaoxo-1-oxa-4,7,10,13,16,19,22,25,28,31-decaazacyclotetratriacontane-18,27-diyl]diacetic acid | C68H100N16O21

2,2'-[(3S,6S,9R,12S,18R,21R,27S,30R,33S,34R)-6,30-Bis(2-aminoethyl)-21-(2-amino-2-oxoethyl)-3-benzyl-9-[(2S)-2-butanyl]-33-{[N-(3-hydroxy-8-methyldecanoyl)-D-seryl]amino}-12-(1H-indol-3-ylmethyl)-34-m ethyl-2,5,8,11,14,17,20,23,26,29,32-undecaoxo-1-oxa-4,7,10,13,16,19,22,25,28,31-decaazacyclotetratriacontane-18,27-diyl]diacetic acid

  • Molecular FormulaC68H100N16O21
  • Average mass1477.616 Da
  • Monoisotopic mass1476.724854 Da
  • ChemSpider ID17301814

  • defined stereocentres - 12 of 14 defined stereocentres

More details:

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

1-Oxa-4,7,10,13,16,19,22,25,28,31-decaazacyclotetratriacontane-18,27-diacetic acid, 6,30-bis(2-aminoethyl)-21-(2-amino-2-oxoethyl)-33-[[(2R)-3-hydroxy-2-[(3-hydroxy-8-methyl-1-oxodecyl)amino]-1-oxopro pyl]amino]-12-(1H-indol-3-ylmethyl)-34-methyl-9-[(1S)-1-methylpropyl]-2,5,8,11,14,17,20,23,26,29,32-undecaoxo-3-(phenylmethyl)-, (3S,6S,9R,12S,18R,21R,27S,30R,33S,34R)- [ACD/Index Name]
2,2'-[(3S,6S,9R,12S,18R,21R,27S,30R,33S,34R)-6,30-Bis(2-aminoethyl)-21-(2-amino-2-oxoethyl)-3-benzyl-9-[(2S)-2-butanyl]-33-{[N-(3-hydroxy-8-methyldecanoyl)-D-seryl]amino}-12-(1H-indol-3-ylmethyl)-34-m ethyl-2,5,8,11,14,17,20,23,26,29,32-undecaoxo-1-oxa-4,7,10,13,16,19,22,25,28,31-decaazacyclotetratriacontan-18,27-diyl]diessigsäure [German] [ACD/IUPAC Name]
2,2'-[(3S,6S,9R,12S,18R,21R,27S,30R,33S,34R)-6,30-Bis(2-aminoethyl)-21-(2-amino-2-oxoethyl)-3-benzyl-9-[(2S)-2-butanyl]-33-{[N-(3-hydroxy-8-methyldecanoyl)-D-seryl]amino}-12-(1H-indol-3-ylmethyl)-34-m ethyl-2,5,8,11,14,17,20,23,26,29,32-undecaoxo-1-oxa-4,7,10,13,16,19,22,25,28,31-decaazacyclotetratriacontane-18,27-diyl]diacetic acid [ACD/IUPAC Name]
Acide 2,2'-[(3S,6S,9R,12S,18R,21R,27S,30R,33S,34R)-6,30-bis(2-aminoéthyl)-21-(2-amino-2-oxoéthyl)-3-benzyl-9-[(2S)-2-butanyl]-33-{[N-(3-hydroxy-8-méthyldecanoyl)-D-séryl]amino}-12-(1H-indol-3-ylméthyl )-34-méthyl-2,5,8,11,14,17,20,23,26,29,32-undécaoxo-1-oxa-4,7,10,13,16,19,22,25,28,31-décaazacyclotétratriacontane-18,27-diyl]diacétique [French] [ACD/IUPAC Name]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 1907.2±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 327.6±3.0 kJ/mol
Flash Point: 1107.2±34.3 °C
Index of Refraction: 1.627
Molar Refractivity: 375.1±0.4 cm3
#H bond acceptors: 37
#H bond donors: 23
#Freely Rotating Bonds: 28
#Rule of 5 Violations: 3
ACD/LogP: -4.96
ACD/LogD (pH 5.5): -7.89
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -7.88
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 601 Å2
Polarizability: 148.7±0.5 10-24cm3
Surface Tension: 78.5±5.0 dyne/cm
Molar Volume: 1057.9±5.0 cm3

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