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ChemSpider 2D Image | 3-{8-[(3E)-4-{6'-[3-(3,11-Dimethyl-1,7-dioxaspiro[5.5]undec-2-yl)-1-hydroxybutyl]-8'-hydroxy-7'-methyleneoctahydro-3H,3'H-spiro[furan-2,2'-pyrano[3,2-b]pyran]-5-yl}-3-buten-2-yl]-5-hydroxy-10-methyl-1 ,7-dioxaspiro[5.5]undec-10-en-2-yl}-2-hydroxy-2-methylpropanoic acid | C45H70O13

3-{8-[(3E)-4-{6'-[3-(3,11-Dimethyl-1,7-dioxaspiro[5.5]undec-2-yl)-1-hydroxybutyl]-8'-hydroxy-7'-methyleneoctahydro-3H,3'H-spiro[furan-2,2'-pyrano[3,2-b]pyran]-5-yl}-3-buten-2-yl]-5-hydroxy-10-methyl-1 ,7-dioxaspiro[5.5]undec-10-en-2-yl}-2-hydroxy-2-methylpropanoic acid

  • Molecular FormulaC45H70O13
  • Average mass819.029 Da
  • Monoisotopic mass818.481628 Da
  • ChemSpider ID4941648

  • Double-bond stereo - Double-bond stereo

More details:

Date of deprecation: 14:59, Aug 12, 2015
Reason for deprecation: Deprecate record: no defined stereochemistry

If you believe this record was deprecated in error, please use the Comment on this record button to contact the ChemSpider team.

Common reasons for deprecation are:
  • Chemically impossible structures (eg. incorrect valence atoms)
  • Lack of any linking data sources
  • Poor depiction of a structure that is already in ChemSpider

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

1,7-Dioxaspiro[5.5]undec-10-ene-2-propanoic acid, 8-[(2E)-3-[6'-[3-(3,11-dimethyl-1,7-dioxaspiro[5.5]undec-2-yl)-1-hydroxybutyl]octahydro-8'-hydroxy-7'-methylenespiro[furan-2(3H),2'(3'H)-pyrano[3,2-b] ;pyran]-5-yl]-1-methyl-2-propen-1-yl]-α,5-dihydroxy-α,10-dimethyl- [ACD/Index Name]
3-{8-[(3E)-4-{6'-[3-(3,11-Dimethyl-1,7-dioxaspiro[5.5]undec-2-yl)-1-hydroxybutyl]-8'-hydroxy-7'-methyleneoctahydro-3H,3'H-spiro[furan-2,2'-pyrano[3,2-b]pyran]-5-yl}-3-buten-2-yl]-5-hydroxy-10-methyl-1 ,7-dioxaspiro[5.5]undec-10-en-2-yl}-2-hydroxy-2-methylpropanoic acid [ACD/IUPAC Name]
3-{8-[(3E)-4-[6'-(3-{3,11-dimethyl-1,7-dioxaspiro[5.5]undecan-2-yl}-1-hydroxybutyl)-8'-hydroxy-7'-methylidene-hexahydrospiro[oxolane-2,2'-pyrano[3,2-b]pyran]-5-yl]but-3-en-2-yl]-5-hydroxy-10-methyl-1,7-dioxaspiro[5.5]undec-10-en-2-yl}-2-hydroxy-2-methylpr
3-{8-[(3E)-4-[6'-(3-{3,11-DIMETHYL-1,7-DIOXASPIRO[5.5]UNDECAN-2-YL}-1-HYDROXYBUTYL)-8'-HYDROXY-7'-METHYLIDENE-HEXAHYDROSPIRO[OXOLANE-2,2'-PYRANO[3,2-B]PYRAN]-5-YL]BUT-3-EN-2-YL]-5-HYDROXY-10-METHYL-1,7-DIOXASPIRO[5.5]UNDEC-10-EN-2-YL}-2-HYDROXY-2-METHYLPROPANOIC ACID
35-Methylokadaic acid
35-Methyl-Okadaic acid
81720-10-7 [RN]
9,10-DEEPITHIO-9,10-DIDEHYDRO-35-METHYL-ACANTHIFOLICIN
Acanthifolicin, 9,10-deepithio-9,10-didehydro-35-methyl-
dinophysistoxin 1
More...

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

CCRIS 3328 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 923.3±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 152.4±6.0 kJ/mol
Flash Point: 267.9±27.8 °C
Index of Refraction: 1.582
Molar Refractivity: 215.0±0.4 cm3
#H bond acceptors: 13
#H bond donors: 5
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 3
ACD/LogP: 4.70
ACD/LogD (pH 5.5): 3.12
ACD/BCF (pH 5.5): 44.46
ACD/KOC (pH 5.5): 136.24
ACD/LogD (pH 7.4): 1.64
ACD/BCF (pH 7.4): 1.47
ACD/KOC (pH 7.4): 4.51
Polar Surface Area: 183 Å2
Polarizability: 85.2±0.5 10-24cm3
Surface Tension: 57.3±5.0 dyne/cm
Molar Volume: 644.3±5.0 cm3

Click to predict properties on the Chemicalize site


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