ChemSpider 2D Image | Rifamycin S | C37H45NO12

Rifamycin S

  • Molecular FormulaC37H45NO12
  • Average mass695.753 Da
  • Monoisotopic mass695.294189 Da
  • ChemSpider ID21112245

  • Double-bond stereo - Double-bond stereo

More details:

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

(9E,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 d e 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, (12Z,1 4E,24E)- [ACD/Index 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, (12Z,14E,24E)-
methyl (12Z,14E,24E)-5,17,19-trihydroxy-23-methoxy-2,4,12,16,18,20,22-heptamethyl-1,6,9,11-tetraoxo-1,2,6,9-tetrahydro-2,7-(epoxypentadeca[1,11,13]trienoimino)naphtho[2,1-b]furan-21-carboxylate
Methyl (9E,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-carbox 
ylate [ACD/IUPAC Name]
Methyl (9E,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
Methyl-(9E,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-carboxy 
lat [German] [ACD/IUPAC Name]
Rifamycin S
MFCD06198807 [MDL number]

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

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