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Search term: KXUJXPZXILTXDA-CKIYSKEDSA-N (Found by InChIKey (full match))
ChemSpider 2D Image | Apratoxin A | C45H69N5O8S

Apratoxin A

  • Molecular FormulaC45H69N5O8S
  • Average mass840.123 Da
  • Monoisotopic mass839.486694 Da
  • ChemSpider ID4885482

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 10 of 10 defined stereocentres

More details:

Featured data source
Natural Product Updates

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

(2S,3S,5S,7S,10S,16S,19S,22S,25E,27S)-16-[(2S)-2-Butanyl]-3-hydroxy-22-(4-methoxybenzyl)-2,5,17,19,20,25-hexamethyl-7-(2-methyl-2-propanyl)-8-oxa-29-thia-14,17,20,23,30-pentaazatricyclo[25.2.1.010,14 ]triaconta-1(30),25-dien-9,15,18,21,24-penton [German] [ACD/IUPAC Name]
(2S,3S,5S,7S,10S,16S,19S,22S,25E,27S)-16-[(2S)-2-Butanyl]-3-hydroxy-22-(4-methoxybenzyl)-2,5,17,19,20,25-hexamethyl-7-(2-methyl-2-propanyl)-8-oxa-29-thia-14,17,20,23,30-pentaazatricyclo[25.2.1.010,14 ]triaconta-1(30),25-diene-9,15,18,21,24-pentone [ACD/IUPAC Name]
(2S,3S,5S,7S,10S,16S,19S,22S,25E,27S)-16-[(2S)-2-Butanyl]-3-hydroxy-22-(4-méthoxybenzyl)-2,5,17,19,20,25-hexaméthyl-7-(2-méthyl-2-propanyl)-8-oxa-29-thia-14,17,20,23,30-pentaazatricyclo[25.2.1.010,14 ]triaconta-1(30),25-diène-9,15,18,21,24-pentone [French] [ACD/IUPAC Name]
12,9-Nitrilo-1H,3H-pyrrolo[2,1-c][1,19,4,7,10,13]oxathiatetraazacyclohexacosine-1,15,18,21,24-pentone, 3-(1,1-dimethylethyl)-4,5,6,7,8,11,12,16,17,19,20,22,23,26,27,28,28a-heptadecahydro-7-hydroxy-17- [(4-methoxyphenyl)methyl]-5,8,14,19,20,22-hexamethyl-23-[(1S)-1-methylpropyl]-, (3S,5S,7S,8S,12S,13E,17S,20S,23S,28aS)- [ACD/Index Name]
Apratoxin A [Wiki]
()-apratoxin A
(2S,3S,5S,7S,10S,16S,19S,22S,25E,27S)-16-[(2S)-butan-2-yl]-7-tert-butyl-3-hydroxy-22-(4-methoxybenzyl)-2,5,17,19,20,25-hexamethyl-8-oxa-29-thia-14,17,20,23,30-pentaazatricyclo[25.2.1.0(10,14)]triaconta-1(30),25-diene-9,15,18,21,24-pentone
(2S,3S,5S,7S,10S,16S,19S,22S,25E,27S)-16-[(2S)-butan-2-yl]-7-tert-butyl-3-hydroxy-22-[(4-methoxyphenyl)methyl]-2,5,17,19,20,25-hexamethyl-8-oxa-29-thia-14,17,20,23,30-pentazatricyclo[25.2.1.010,14]triaconta-1(30),25-diene-9,15,18,21,24-pentone
350791-64-9 [RN]
7'''.1,4-anhydro(N-{3-[2-(3,7-dihydroxy-5,8,8-trimethylnonan-2-yl)-4,5-dihydro-1,3-thiazol-4-yl]-2-methylpropenoyl}-O-methyl-L-tyrosyl-N-methyl-L-alanyl-N-methyl-L-isoleucyl-L-proline)
More...

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

CHEBI:35212 [DBID]
nchembio769-comp1 [DBID]
  • Miscellaneous

    • Chemical Class:

      An aprotoxin having the common aprotoxin cyclodepsipeptide skeleton where the isoleucyl residue carries an <element>N</element>-methyl substituent and the side-chain adjacent to the lactone is <ital>t ert</ital>-butyl. ChEBI CHEBI:35212
      An aprotoxin having the common aprotoxin cyclodepsipeptide skeleton where the isoleucyl residue carries an N-methyl substituent and the side-chain adjacent to the lactone is tert-butyl. ChEBI CHEBI:35212

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

Density: 1.2±0.1 g/cm3
Boiling Point: 993.7±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 151.8±3.0 kJ/mol
Flash Point: 554.8±34.3 °C
Index of Refraction: 1.588
Molar Refractivity: 231.7±0.5 cm3
#H bond acceptors: 13
#H bond donors: 2
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 2
ACD/LogP: 3.43
ACD/LogD (pH 5.5): 4.19
ACD/BCF (pH 5.5): 870.76
ACD/KOC (pH 5.5): 4280.96
ACD/LogD (pH 7.4): 4.24
ACD/BCF (pH 7.4): 977.29
ACD/KOC (pH 7.4): 4804.69
Polar Surface Area: 183 Å2
Polarizability: 91.9±0.5 10-24cm3
Surface Tension: 42.8±7.0 dyne/cm
Molar Volume: 688.5±7.0 cm3

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