ChemSpider 2D Image | (1R,2R,3R,5R,6S,7S,9R,11R,12S,16S,17S,19R,21S)-17-[(S)-Acetoxy(3-furyl)methyl]-3,19-dihydroxy-9-methoxy-16,21-bis(2-methoxy-2-oxoethyl)-2,5,9,14,17-pentamethyl-8,10,13,15,20-pentaoxaheptacyclo[12.5.1. 1~2,5~.0~1,12~.0~3,7~.0~7,11~.0~12,16~]henicos-6-yl (2E)-2-methyl-2-butenoate | C40H52O17

(1R,2R,3R,5R,6S,7S,9R,11R,12S,16S,17S,19R,21S)-17-[(S)-Acetoxy(3-furyl)methyl]-3,19-dihydroxy-9-methoxy-16,21-bis(2-methoxy-2-oxoethyl)-2,5,9,14,17-pentamethyl-8,10,13,15,20-pentaoxaheptacyclo[12.5.1. 12,5.01,12.03,7.07,11.012,16]henicos-6-yl (2E)-2-methyl-2-butenoate

  • Molecular FormulaC40H52O17
  • Average mass804.831 Da
  • Monoisotopic mass804.320435 Da
  • ChemSpider ID9193424

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 12 of 15 defined stereocentres

More details:

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

(1R,2R,3R,5R,6S,7S,9R,11R,12S,16S,17S,19R,21S)-17-[(S)-Acetoxy(3-furyl)methyl]-3,19-dihydroxy-9-methoxy-16,21-bis(2-methoxy-2-oxoethyl)-2,5,9,14,17-pentamethyl-8,10,13,15,20-pentaoxaheptacyclo[12.5.1. ;12,5.01,12.03,7.07,11.012,16]henicos-6-yl (2E)-2-methyl-2-butenoate [ACD/IUPAC Name]
(1R,2R,3R,5R,6S,7S,9R,11R,12S,16S,17S,19R,21S)-17-[(S)-Acetoxy(3-furyl)methyl]-3,19-dihydroxy-9-methoxy-16,21-bis(2-methoxy-2-oxoethyl)-2,5,9,14,17-pentamethyl-8,10,13,15,20-pentaoxaheptacyclo[12.5.1. ;12,5.01,12.03,7.07,11.012,16]henicos-6-yl-(2E)-2-methyl-2-butenoat [German] [ACD/IUPAC Name]
(2E)-2-Méthyl-2-buténoate de (1R,2R,3R,5R,6S,7S,9R,11R,12S,16S,17S,19R,21S)-17-[(S)-acétoxy(3-furyl)méthyl]-3,19-dihydroxy-9-méthoxy-16,21-bis(2-méthoxy-2-oxoéthyl)-2,5,9,14,17-pentaméthyl-8,10,13,15, ;20-pentaoxaheptacyclo[12.5.1.12,5.01,12.03,7.07,11.012,16]hénicos-6-yle [French] [ACD/IUPAC Name]
7H-2,6a-Epoxy-7,9-methano-13aH-cyclopenta[2,3][1,3]dioxolo[8,8a]naphtho[1,2-d]-1,3-dioxole-3a,14(4H)-diacetic acid, 4-[(S)-(acetyloxy)-3-furanylmethyl]hexahydro-6,7a-dihydroxy-12-methoxy-2,4,7,9,12-pe ntamethyl-10-[[(2E)-2-methyl-1-oxo-2-buten-1-yl]oxy]-, dimethyl ester, (3aS,4S,6R,6aR,7R,7aR,9R,10S,10aS,12R,13aR,13bS,14S)- [ACD/Index Name]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 788.7±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.9 mmHg at 25°C
Enthalpy of Vaporization: 120.3±3.0 kJ/mol
Flash Point: 430.8±32.9 °C
Index of Refraction: 1.595
Molar Refractivity: 192.2±0.4 cm3
#H bond acceptors: 17
#H bond donors: 2
#Freely Rotating Bonds: 14
#Rule of 5 Violations: 3
ACD/LogP: 9.64
ACD/LogD (pH 5.5): 7.96
ACD/BCF (pH 5.5): 664435.81
ACD/KOC (pH 5.5): 512014.09
ACD/LogD (pH 7.4): 7.96
ACD/BCF (pH 7.4): 664432.13
ACD/KOC (pH 7.4): 512011.28
Polar Surface Area: 214 Å2
Polarizability: 76.2±0.5 10-24cm3
Surface Tension: 62.4±5.0 dyne/cm
Molar Volume: 565.6±5.0 cm3

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