ChemSpider 2D Image | (1'S,2S,8'S,10'S,17'R,19'R,21'S)-19'-(Dimethoxymethyl)-8',10',13',17'-tetrahydroxy-6'-methoxy-3'-methyl-11'H-spiro[oxirane-2,18'-[16,20,22]trioxahexacyclo[17.2.1.0~2,15~.0~5,14~.0~7,12~.0~17,21~]docos a[2,4,6,12,14]pentaen]-11'-one | C25H26O12

(1'S,2S,8'S,10'S,17'R,19'R,21'S)-19'-(Dimethoxymethyl)-8',10',13',17'-tetrahydroxy-6'-methoxy-3'-methyl-11'H-spiro[oxirane-2,18'-[16,20,22]trioxahexacyclo[17.2.1.02,15.05,14.07,12.017,21]docos a[2,4,6,12,14]pentaen]-11'-one

  • Molecular FormulaC25H26O12
  • Average mass518.467 Da
  • Monoisotopic mass518.142456 Da
  • ChemSpider ID75565936

  • defined stereocentres - 7 of 7 defined stereocentres

More details:

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

(1'S,2S,8'S,10'S,17'R,19'R,21'S)-19'-(Dimethoxymethyl)-8',10',13',17'-tetrahydroxy-6'-methoxy-3'-methyl-11'H-spiro[oxirane-2,18'-[16,20,22]trioxahexacyclo[17.2.1.02,15.05,14.07,12.017,21]docos a[2,4,6,12,14]pentaen]-11'-one [ACD/IUPAC Name]
(1S,8S,10S,17R,18S,19R,21S)-19-(dimethoxymethyl)-8,10,13,17-tetrahydroxy-6-methoxy-3-methylspiro[16,20,22-trioxahexacyclo[17.2.1.02,15.05,14.07,12.017,21]docosa-2(15),3,5(14),6,12-pentaene-18,2'-oxirane]-11-one
81552-35-4 [RN]
BRD-K79983625-001-01-1
Spiro[2,13-methano-10H-anthra[1,2-b]-1,3-dioxolo[4,5-d]pyran-14,2'-oxiran]-10-one, 2-(dimethoxymethyl)-3a,7,8,9,13,13a-hexahydro-7,9,11,13-tetrahydroxy-6-methoxy-4-methyl-, (2R,2'S,3aS,7S,9S,13R,13aS)-
Triocacarcinone A

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

Density: 1.7±0.1 g/cm3
Boiling Point: 850.4±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 129.5±3.0 kJ/mol
Flash Point: 293.1±27.8 °C
Index of Refraction: 1.733
Molar Refractivity: 121.9±0.4 cm3
#H bond acceptors: 12
#H bond donors: 4
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 2
ACD/LogP: 4.37
ACD/LogD (pH 5.5): 2.01
ACD/BCF (pH 5.5): 19.64
ACD/KOC (pH 5.5): 292.45
ACD/LogD (pH 7.4): 1.77
ACD/BCF (pH 7.4): 11.47
ACD/KOC (pH 7.4): 170.84
Polar Surface Area: 166 Å2
Polarizability: 48.3±0.5 10-24cm3
Surface Tension: 93.3±5.0 dyne/cm
Molar Volume: 304.3±5.0 cm3

Click to predict properties on the Chemicalize site


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