ChemSpider 2D Image | [7'R(R)]-7'-Deoxo-7'-(1-hydroxyethyl)verrucarin A | C29H40O9

[7'R(R)]-7'-Deoxo-7'-(1-hydroxyethyl)verrucarin A

  • Molecular FormulaC29H40O9
  • Average mass532.622 Da
  • Monoisotopic mass532.267212 Da
  • ChemSpider ID10292586
  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 10 of 10 defined stereocentres


More details:






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

(1'R,2S,3'R,8'R,12'S,13'R,17'R,18'E,20'Z,24'R,25'S)-12'-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[4,18,20]triene]-11',22'-dione
(1'R,3'R,8'R,12'S,13'R,17'R,18'E,20'Z,24'R,25'S)-12'-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 ;[4,18,20]triene]-11',22'-dione [ACD/IUPAC Name]
(4S,5R,9R,10E,12Z,16R,16aS,17S,18R,19aR,23aR)-4-hydroxy-9-[(1R)-1-hydroxyethyl]-5,16a,21-trimethyl-4,5,6,7,16,16a,22,23-octahydro-3H,18H,19aH-spiro[16,18-methano[1,6,12]trioxacyclooctadecino[3,4-d]chromene-17,2'-oxirane]-3,14(9H)-dione
(4S,5R,9R,10E,12Z,16R,18R,19aR,23aR)-4-hydroxy-9-[(1R)-1-hydroxyethyl]-5,16a,21-trimethyl-4,5,6,7,16,16a,22,23-octahydro-3H,18H,19aH-spiro[16,18-methano[1,6,12]trioxacyclooctadecino[3,4-d]chromene-17,2'-oxirane]-3,14(9H)-dione
(7'R)-7'-Deoxo-7'-[(1R)-1-hydroxyethyl]verrucarin A
[7'R(R)]-7'-Deoxo-7'-(1-hydroxyethyl)verrucarin A
14729-29-4 [RN]
238-783-8 [EINECS]
(6'R,13'R) Roridin A
Roridan A
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AI3-29708 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 752.4±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±5.7 mmHg at 25°C
Enthalpy of Vaporization: 125.1±6.0 kJ/mol
Flash Point: 246.0±26.4 °C
Index of Refraction: 1.581
Molar Refractivity: 137.5±0.4 cm3
#H bond acceptors: 9
#H bond donors: 2
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 1
ACD/LogP: 0.80
ACD/LogD (pH 5.5): 1.66
ACD/BCF (pH 5.5): 10.86
ACD/KOC (pH 5.5): 191.88
ACD/LogD (pH 7.4): 1.66
ACD/BCF (pH 7.4): 10.86
ACD/KOC (pH 7.4): 191.88
Polar Surface Area: 124 Å2
Polarizability: 54.5±0.5 10-24cm3
Surface Tension: 55.1±5.0 dyne/cm
Molar Volume: 412.6±5.0 cm3

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