ChemSpider 2D Image | Methyl (7S,9E,11S,12R,13S,14R,15R,16R,17S,18S,19E,21Z)-2,15,17-trihydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-6,23,27,29-tetraoxo-8,30-dioxa-24-azatetracyclo[23.3.1.1~4,7~.0~5,28~]triaconta-1(28 ),2,4,9,19,21,25-heptaene-13-carboxylate | C37H45NO12

Methyl (7S,9E,11S,12R,13S,14R,15R,16R,17S,18S,19E,21Z)-2,15,17-trihydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-6,23,27,29-tetraoxo-8,30-dioxa-24-azatetracyclo[23.3.1.14,7.05,28]triaconta-1(28 ),2,4,9,19,21,25-heptaene-13-carboxylate

  • Molecular FormulaC37H45NO12
  • Average mass695.753 Da
  • Monoisotopic mass695.294189 Da
  • ChemSpider ID75536008

  • 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

(7S,9E,11S,12R,13S,14R,15R,16R,17S,18S,19E,21Z)-2,15,17-Trihydroxy-11-méthoxy-3,7,12,14,16,18,22-heptaméthyl-6,23,27,29-tétraoxo-8,30-dioxa-24-azatétracyclo[23.3.1.14,7.05,28]triaconta-1(28),2,4,9 ,19,21,25-heptaène-13-carboxylate de méthyle [French] [ACD/IUPAC Name]
2,7-(Epoxy[1,11,13]pentadecatrienoimino)naphtho[2,1-b]furan-21-carboxylic acid, 1,2,6,9-tetrahydro-5,17,19-trihydroxy-23-methoxy-2,4,12,16,18,20,22-heptamethyl-1,6,9,11-tetraoxo-, methyl ester, (2S,12 Z,14E,16S,17S,18R,19R,20R,21S,22R,23S,24E)- [ACD/Index Name]
Methyl (7S,9E,11S,12R,13S,14R,15R,16R,17S,18S,19E,21Z)-2,15,17-trihydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-6,23,27,29-tetraoxo-8,30-dioxa-24-azatetracyclo[23.3.1.14,7.05,28]triaconta-1(28 ; ),2,4,9,19,21,25-heptaene-13-carboxylate [ACD/IUPAC Name]
Methyl-(7S,9E,11S,12R,13S,14R,15R,16R,17S,18S,19E,21Z)-2,15,17-trihydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-6,23,27,29-tetraoxo-8,30-dioxa-24-azatetracyclo[23.3.1.14,7.05,28]triaconta-1(28 ; ),2,4,9,19,21,25-heptaen-13-carboxylat [German] [ACD/IUPAC Name]
13553-79-2 [RN]
Rifampicin S

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

Density: 1.3±0.1 g/cm3
Boiling Point: 917.4±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 139.8±3.0 kJ/mol
Flash Point: 508.6±34.3 °C
Index of Refraction: 1.605
Molar Refractivity: 179.0±0.4 cm3
#H bond acceptors: 13
#H bond donors: 4
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 2
ACD/LogP: 3.40
ACD/LogD (pH 5.5): 1.79
ACD/BCF (pH 5.5): 5.63
ACD/KOC (pH 5.5): 42.65
ACD/LogD (pH 7.4): 0.38
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.65
Polar Surface Area: 195 Å2
Polarizability: 70.9±0.5 10-24cm3
Surface Tension: 61.8±5.0 dyne/cm
Molar Volume: 519.8±5.0 cm3

Click to predict properties on the Chemicalize site


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