ChemSpider 2D Image | (4E,9R,10E,12Z,16S,18R,19aR,23aR,24R)-24-hydroxy-9-[(1R)-1-hydroxyethyl]-5,16a,21-trimethyl-6,7,16,16a,22,23-hexahydro-3H,18H,19aH-spiro[16,18-methano[1,6,12]trioxacyclooctadecino[3,4-d]chromene-17,2'-oxirane]-3,14(9H)-dione | C29H38O9

(4E,9R,10E,12Z,16S,18R,19aR,23aR,24R)-24-hydroxy-9-[(1R)-1-hydroxyethyl]-5,16a,21-trimethyl-6,7,16,16a,22,23-hexahydro-3H,18H,19aH-spiro[16,18-methano[1,6,12]trioxacyclooctadecino[3,4-d]chromene-17,2'-oxirane]-3,14(9H)-dione

  • Molecular FormulaC29H38O9
  • Average mass530.607 Da
  • Monoisotopic mass530.251587 Da
  • ChemSpider ID23213709

  • 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'R,3'R,8'R,12'E,17'R,18'E,20'Z,24'S,27'R)-27'-Hydroxy-17'-[(1R)-1-hydroxyethyl]-5',13',25'-trimethyl-11'H,22'H-spiro[oxirane-2,26'-[2,10,16,23]tetraoxatetracyclo[22.2.1.03,8.08,25]heptacosa[4,12 ; ,18,20]tetraene]-11',22'-dione [ACD/IUPAC Name]
(4E,9R,10E,12Z,16S,18R,19aR,23aR,24R)-24-hydroxy-9-[(1R)-1-hydroxyethyl]-5,16a,21-trimethyl-6,7,16,16a,22,23-hexahydro-3H,18H,19aH-spiro[16,18-methano[1,6,12]trioxacyclooctadecino[3,4-d]chromene-17,2'-oxirane]-3,14(9H)-dione
3-Hydroxyroridin E
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL335838/

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

Density: 1.3±0.1 g/cm3
Boiling Point: 787.3±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±6.2 mmHg at 25°C
Enthalpy of Vaporization: 130.5±6.0 kJ/mol
Flash Point: 259.3±26.4 °C
Index of Refraction: 1.592
Molar Refractivity: 137.2±0.4 cm3
#H bond acceptors: 9
#H bond donors: 2
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 1
ACD/LogP: 1.63
ACD/LogD (pH 5.5): 1.73
ACD/BCF (pH 5.5): 12.15
ACD/KOC (pH 5.5): 208.01
ACD/LogD (pH 7.4): 1.73
ACD/BCF (pH 7.4): 12.15
ACD/KOC (pH 7.4): 208.01
Polar Surface Area: 124 Å2
Polarizability: 54.4±0.5 10-24cm3
Surface Tension: 56.3±5.0 dyne/cm
Molar Volume: 405.2±5.0 cm3

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