ChemSpider 2D Image | Methyl [(1S,3R,4S,7R,8S,9S,11S,14S,16R,17R,20S,22R,23R,27S)-4,9,11,19,19-pentamethyl-5,10,24-trioxo-2,6,18,25,26-pentaoxaoctacyclo[12.10.1.1~1,8~.1~16,22~.0~3,7~.0~11,27~.0~14,23~.0~16,20~]heptacos-17 -yl]acetate | C30H38O10

Methyl [(1S,3R,4S,7R,8S,9S,11S,14S,16R,17R,20S,22R,23R,27S)-4,9,11,19,19-pentamethyl-5,10,24-trioxo-2,6,18,25,26-pentaoxaoctacyclo[12.10.1.11,8.116,22.03,7.011,27.014,23.016,20]heptacos-17 -yl]acetate

  • Molecular FormulaC30H38O10
  • Average mass558.617 Da
  • Monoisotopic mass558.246521 Da
  • ChemSpider ID20568103

  • defined stereocentres - 14 of 14 defined stereocentres

More details:

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[(1S,3R,4S,7R,8S,9S,11S,14S,16R,17R,20S,22R,23R,27S)-4,9,11,19,19-Pentaméthyl-5,10,24-trioxo-2,6,18,25,26-pentaoxaoctacyclo[12.10.1.11,8.116,22.03,7.011,27.014,23.016,20]heptacos-17-yl]acé tate de méthyle [French] [ACD/IUPAC Name]
2H,8H,9H-7a,14a:8a,13-Diepoxy-3,10,15-trioxaazuleno[6',5':5,6]cyclooct[1,2,3-cd]-as-indacene-9-acetic acid, hexadecahydro-1,4,5a,11,11-pentamethyl-2,5,14-trioxo-, methyl ester, (1S,3aR,3bS,4S,5aS,7aS, 8aR,9R,11aS,13R,13aR,14aS,14bS,15aR)- [ACD/Index Name]
Methyl [(1S,3R,4S,7R,8S,9S,11S,14S,16R,17R,20S,22R,23R,27S)-4,9,11,19,19-pentamethyl-5,10,24-trioxo-2,6,18,25,26-pentaoxaoctacyclo[12.10.1.11,8.116,22.03,7.011,27.014,23.016,20]heptacos-17 
-yl]acetate [ACD/IUPAC Name]
methyl [(1S,3R,4S,7R,8S,9S,11S,14S,16R,17R,20S,22R,23R,27S)-4,9,11,19,19-pentamethyl-5,10,24-trioxo-2,6,18,25,26-pentaoxaoctacyclo[12.10.1.11,8.116,22.03,7.011,27.014,23.016,20]heptacos-17-yl]acetate (non-preferred name)
Methyl-[(1S,3R,4S,7R,8S,9S,11S,14S,16R,17R,20S,22R,23R,27S)-4,9,11,19,19-pentamethyl-5,10,24-trioxo-2,6,18,25,26-pentaoxaoctacyclo[12.10.1.11,8.116,22.03,7.011,27.014,23.016,20]heptacos-17 
-yl]acetat [German] [ACD/IUPAC Name]
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL388392/
rubriflorin A

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

Density: 1.4±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.592
Molar Refractivity: 135.4±0.4 cm3
#H bond acceptors: 10
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 2
ACD/LogP: 3.03
ACD/LogD (pH 5.5): 2.64
ACD/BCF (pH 5.5): 59.53
ACD/KOC (pH 5.5): 648.62
ACD/LogD (pH 7.4): 2.64
ACD/BCF (pH 7.4): 59.53
ACD/KOC (pH 7.4): 648.62
Polar Surface Area: 124 Å2
Polarizability: 53.7±0.5 10-24cm3
Surface Tension: 57.0±5.0 dyne/cm
Molar Volume: 400.2±5.0 cm3

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