ChemSpider 2D Image | (4E,9R,10E,12Z,16R,16aS,17R,18R,19aR,23aR,25R)-25-hydroxy-9-[(1S)-1-hydroxyethyl]-16a,21-dimethyl-6,7,16,16a,22,23-hexahydro-3H,18H,19aH-spiro[5,9:16,18-dimethano[1,6,12]trioxacyclooctadecino[3,4-d]chromene-17,2'-oxirane]-3,14(9H)-dione | C29H36O9

(4E,9R,10E,12Z,16R,16aS,17R,18R,19aR,23aR,25R)-25-hydroxy-9-[(1S)-1-hydroxyethyl]-16a,21-dimethyl-6,7,16,16a,22,23-hexahydro-3H,18H,19aH-spiro[5,9:16,18-dimethano[1,6,12]trioxacyclooctadecino[3,4-d]chromene-17,2'-oxirane]-3,14(9H)-dione

  • Molecular FormulaC29H36O9
  • Average mass528.591 Da
  • Monoisotopic mass528.235962 Da
  • ChemSpider ID16736977
  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 9 of 9 defined stereocentres


More details:






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

(1'E,2R,6'R,11'R,13'R,15'S,16'R,19'Z,21'E,23'R,27'R)-27'-Hydroxy-23'-[(1S)-1-hydroxyethyl]-9',15'-dimethyl-3'H,18'H-spiro[oxirane-2,14'-[4,12,17,24]tetraoxapentacyclo[21.3.1.113,16.06,11.06,15]o ctacosa[1,9,19,21]tetraene]-3',18'-dione [ACD/IUPAC Name]
(1'E,2R,6'R,11'R,13'R,15'S,16'R,19'Z,21'E,23'R,27'R)-27'-Hydroxy-23'-[(1S)-1-hydroxyethyl]-9',15'-dimethyl-3'H,18'H-spiro[oxirane-2,14'-[4,12,17,24]tetraoxapentacyclo[21.3.1.113,16.06,11.06,15]octacosa[1,9,19,21]tetraene]-3',18'-dione
(4E,9R,10E,12Z,16R,16aS,17R,18R,19aR,23aR,25R)-25-hydroxy-9-[(1S)-1-hydroxyethyl]-16a,21-dimethyl-6,7,16,16a,22,23-hexahydro-3H,18H,19aH-spiro[5,9:16,18-dimethano[1,6,12]trioxacyclooctadecino[3,4-d]chromene-17,2'-oxirane]-3,14(9H)-dione
53126-64-0 [RN]
(2'R,4E,9R,10E,12Z,16R,16aS,18R,19aR23aR,25R)-6,7,16,16a,19a,22-Hexahydro-25-hydroxy-9-[(1S)-1-hydroxyethyl]-16a,21-dimethylspiro[5,9:16,18-dimethano-1H,3H,23H-[1,6,12]trioxacyclooctadecino[3,4-d]][1]
satratoxin H

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

BRN 4616048 [DBID]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 803.3±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±6.5 mmHg at 25°C
Enthalpy of Vaporization: 133.0±6.0 kJ/mol
Flash Point: 267.0±27.8 °C
Index of Refraction: 1.617
Molar Refractivity: 135.2±0.4 cm3
#H bond acceptors: 9
#H bond donors: 2
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 1
ACD/LogP: 1.45
ACD/LogD (pH 5.5): 1.68
ACD/BCF (pH 5.5): 11.06
ACD/KOC (pH 5.5): 194.38
ACD/LogD (pH 7.4): 1.68
ACD/BCF (pH 7.4): 11.06
ACD/KOC (pH 7.4): 194.38
Polar Surface Area: 124 Å2
Polarizability: 53.6±0.5 10-24cm3
Surface Tension: 60.9±5.0 dyne/cm
Molar Volume: 386.2±5.0 cm3

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