ChemSpider 2D Image | fredericamycin A | C30H21NO9

fredericamycin A

  • Molecular FormulaC30H21NO9
  • Average mass539.489 Da
  • Monoisotopic mass539.121643 Da
  • ChemSpider ID8112713
  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 1 of 1 defined stereocentres


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

fredericamycin A
(8S)-4',9,9'-Trihydroxy-6'-methoxy-3-[(1E,3E)-1,3-pentadien-1-yl]-6,7-dihydrospiro[cyclopenta[g]isoquinoline-8,2'-cyclopenta[b]naphthalene]-1,1',3',5',8'(2H)-pentone [ACD/IUPAC Name]
(8S)-4',9,9'-Trihydroxy-6'-methoxy-3-[(1E,3E)-penta-1,3-dien-1-yl]-6,7-dihydrospiro[cyclopenta[g]isoquinoline-8,2'-cyclopenta[b]naphthalene]-1,1',3',5',8'(2H)-pentone
(E,E)-6',7'-Dihydro-4,9,9'-trihydroxy-6-methoxy-3'-(1,3-pentadienyl)spiro[2H-benz(f)indene-2,8'(8H)cyclopent(g)isoquinoline]-1,1',3,5,8(2'H)-pentone
80455-68-1 [RN]
FCRC A48
Spiro[2H-benz[f]indene-2,8'-[8H]cyclopent[g]isoquinoline]-1,1',3,5,8(2'H)-pentone, 6',7'-dihydro-4,9,9'-trihydroxy-6-methoxy-3'-[(1E,3E)-1,3-pentadien-1-yl]-, (2S)- [ACD/Index Name]
UNII:WSY58QC629
WSY58QC629
(8S)-4',9,9'-trihydroxy-7'-methoxy-3-[(1E,3E)-penta-1,3-dienyl]spiro[6,7-dihydro-2H-cyclopenta[g]isoquinoline-8,2'-cyclopenta[g]naphthalene]-1,1',3',5',8'-pentone
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

NSC 305263 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.7±0.1 g/cm3
Boiling Point: 1030.1±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 155.8±3.0 kJ/mol
Flash Point: 576.8±34.3 °C
Index of Refraction: 1.776
Molar Refractivity: 136.4±0.4 cm3
#H bond acceptors: 10
#H bond donors: 4
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 3
ACD/LogP: 6.84
ACD/LogD (pH 5.5):
ACD/BCF (pH 5.5):
ACD/KOC (pH 5.5):
ACD/LogD (pH 7.4):
ACD/BCF (pH 7.4):
ACD/KOC (pH 7.4):
Polar Surface Area: 167 Å2
Polarizability: 54.1±0.5 10-24cm3
Surface Tension: 99.1±5.0 dyne/cm
Molar Volume: 326.3±5.0 cm3

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