ChemSpider 2D Image | (3R,7E,9R,10S,11Z,13Z,14aS,16aR,17R,18S,20aS,20bR)-9,17-Dihydroxy-3,10,15,18,20b-pentamethyl-1-oxo-3,4,5,6,9,10,14a,16a,17,18,19,20,20a,20b-tetradecahydro-1H-naphtho[1,2-c]oxacyclohexadecine-8-carboxy lic acid | C29H42O6

(3R,7E,9R,10S,11Z,13Z,14aS,16aR,17R,18S,20aS,20bR)-9,17-Dihydroxy-3,10,15,18,20b-pentamethyl-1-oxo-3,4,5,6,9,10,14a,16a,17,18,19,20,20a,20b-tetradecahydro-1H-naphtho[1,2-c]oxacyclohexadecine-8-carboxy lic acid

  • Molecular FormulaC29H42O6
  • Average mass486.640 Da
  • Monoisotopic mass486.298126 Da
  • ChemSpider ID28282709

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 9 of 9 defined stereocentres

More details:

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(3R,7E,9R,10S,11Z,13Z,14aS,16aR,17R,18S,20aS,20bR)-9,17-Dihydroxy-3,10,15,18,20b-pentamethyl-1-oxo-3,4,5,6,9,10,14a,16a,17,18,19,20,20a,20b-tetradecahydro-1H-naphtho[1,2-c]oxacyclohexadecin-8-carbonsä ure [German] [ACD/IUPAC Name]
(3R,7E,9R,10S,11Z,13Z,14aS,16aR,17R,18S,20aS,20bR)-9,17-Dihydroxy-3,10,15,18,20b-pentamethyl-1-oxo-3,4,5,6,9,10,14a,16a,17,18,19,20,20a,20b-tetradecahydro-1H-naphtho[1,2-c]oxacyclohexadecine-8-carboxy lic acid [ACD/IUPAC Name]
1H-Naphth[1,2-c]oxacyclohexadecin-8-carboxylic acid, 3,4,5,6,9,10,14a,16a,17,18,19,20,20a,20b-tetradecahydro-9,17-dihydroxy-3,10,15,18,20b-pentamethyl-1-oxo-, (3R,7E,9R,10S,11Z,13Z,14aS,16aR,17R,18S,2 0aS,20bR)- [ACD/Index Name]
Acide (3R,7E,9R,10S,11Z,13Z,14aS,16aR,17R,18S,20aS,20bR)-9,17-dihydroxy-3,10,15,18,20b-pentaméthyl-1-oxo-3,4,5,6,9,10,14a,16a,17,18,19,20,20a,20b-tétradécahydro-1H-naphto[1,2-c]oxacyclohexadécine-8-ca rboxylique [French] [ACD/IUPAC Name]
(+)-tubelactomicin
(+)-tubelactomicin A
(3R,7Z,9R,10S,11E,13E,14aS,16aR,17R,18S,20aS,20bR)-9,17-dihydroxy-3,10,15,18,20b-pentamethyl-1-oxo-3,4,5,6,9,10,14a,16a,17,18,19,20,20a,20b-tetradecahydro-1H-naphtho[1,2-c]oxacyclohexadecine-8-carboxylic acid
tubelactomicin A

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

Density: 1.1±0.1 g/cm3
Boiling Point: 685.6±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±4.8 mmHg at 25°C
Enthalpy of Vaporization: 115.0±6.0 kJ/mol
Flash Point: 221.4±25.0 °C
Index of Refraction: 1.518
Molar Refractivity: 135.0±0.3 cm3
#H bond acceptors: 6
#H bond donors: 3
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 1
ACD/LogP: 5.40
ACD/LogD (pH 5.5): 4.27
ACD/BCF (pH 5.5): 602.40
ACD/KOC (pH 5.5): 1801.82
ACD/LogD (pH 7.4): 2.46
ACD/BCF (pH 7.4): 9.47
ACD/KOC (pH 7.4): 28.31
Polar Surface Area: 104 Å2
Polarizability: 53.5±0.5 10-24cm3
Surface Tension: 38.3±3.0 dyne/cm
Molar Volume: 445.4±3.0 cm3

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