ChemSpider 2D Image | (3S,4R,5R,7S,9S,10R,12S,13R,16S,21S,22R,23R,24R)-24-[(1R,2S,3E)-1,2-Dihydroxy-3-methyl-3-penten-1-yl]-22,23,28-trihydroxy-5,7,14,21-tetramethyl-11,15,26-trioxa-25-azahexacyclo[23.2.2.0~3,13~.0~4,9~.0~ 10,12~.0~14,16~]nonacos-1(28)-ene-2,27-dione | C35H53NO10

(3S,4R,5R,7S,9S,10R,12S,13R,16S,21S,22R,23R,24R)-24-[(1R,2S,3E)-1,2-Dihydroxy-3-methyl-3-penten-1-yl]-22,23,28-trihydroxy-5,7,14,21-tetramethyl-11,15,26-trioxa-25-azahexacyclo[23.2.2.03,13.04,9.0 10,12.014,16]nonacos-1(28)-ene-2,27-dione

  • Molecular FormulaC35H53NO10
  • Average mass647.796 Da
  • Monoisotopic mass647.366943 Da
  • ChemSpider ID28288035

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 16 of 16 defined stereocentres

More details:

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(3S,4R,5R,7S,9S,10R,12S,13R,16S,21S,22R,23R,24R)-24-[(1R,2S,3E)-1,2-Dihydroxy-3-methyl-3-penten-1-yl]-22,23,28-trihydroxy-5,7,14,21-tetramethyl-11,15,26-trioxa-25-azahexacyclo[23.2.2.03,13.04,9.0 10,12.014,16]nonacos-1(28)-en-2,27-dion [German] [ACD/IUPAC Name]
(3S,4R,5R,7S,9S,10R,12S,13R,16S,21S,22R,23R,24R)-24-[(1R,2S,3E)-1,2-Dihydroxy-3-methyl-3-penten-1-yl]-22,23,28-trihydroxy-5,7,14,21-tetramethyl-11,15,26-trioxa-25-azahexacyclo[23.2.2.03,13.04,9.0 10,12.014,16]nonacos-1(28)-ene-2,27-dione [ACD/IUPAC Name]
(3S,4R,5R,7S,9S,10R,12S,13R,16S,21S,22R,23R,24R)-24-[(1R,2S,3E)-1,2-Dihydroxy-3-méthyl-3-pentén-1-yl]-22,23,28-trihydroxy-5,7,14,21-tétraméthyl-11,15,26-trioxa-25-azahexacyclo[23.2.2.03,13.04,9.0 10,12.014,16]nonacos-1(28)-ène-2,27-dione [French] [ACD/IUPAC Name]
17H,19H-15,18-Ethanylylideneoxireno[k]oxireno[3,4]naphth[2,1-m][1,2]oxaazacycloheptadecine-17,19-dione, 14-[(1R,2S,3E)-1,2-dihydroxy-3-methyl-3-penten-1-yl]-1,2,3,4,4a,4b,5a,5b,5c,6a,7,8,9,10,11,12,13 ,14,19a,19b-eicosahydro-12,13,20-trihydroxy-1,3,5c,11-tetramethyl-, (1R,3S,4aS,4bR,5aS,5bR,6aS,11S,12R,13R,14R,19aS,19bR)- [ACD/Index Name]
alchivemycin A

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

Density: 1.3±0.1 g/cm3
Boiling Point: 782.7±70.0 °C at 760 mmHg
Vapour Pressure: 0.0±6.1 mmHg at 25°C
Enthalpy of Vaporization: 129.8±6.0 kJ/mol
Flash Point: 427.2±35.7 °C
Index of Refraction: 1.606
Molar Refractivity: 167.7±0.4 cm3
#H bond acceptors: 11
#H bond donors: 5
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 4
ACD/LogP: 5.27
ACD/LogD (pH 5.5): 2.95
ACD/BCF (pH 5.5): 56.78
ACD/KOC (pH 5.5): 308.98
ACD/LogD (pH 7.4): 1.20
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 5.40
Polar Surface Area: 173 Å2
Polarizability: 66.5±0.5 10-24cm3
Surface Tension: 62.5±5.0 dyne/cm
Molar Volume: 486.5±5.0 cm3

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