ChemSpider 2D Image | (7S,9E,11S,12S,13S,14S,15R,16R,17S,18S,19E,21Z)-2,15,17,32-Tetrahydroxy-30-(4-isobutyl-1-piperazinyl)-11-methoxy-3,7,12,14,16,18,22-heptamethyl-6,23,37-trioxo-8,27,38-trioxa-24,34-diazahexacyclo[23.11 .1.1~4,7~.0~5,36~.0~26,35~.0~28,33~]octatriaconta-1(36),2,4,9,19,21,24,26(35),28,30,32-undecaen-13-yl acetate | C51H64N4O13

(7S,9E,11S,12S,13S,14S,15R,16R,17S,18S,19E,21Z)-2,15,17,32-Tetrahydroxy-30-(4-isobutyl-1-piperazinyl)-11-methoxy-3,7,12,14,16,18,22-heptamethyl-6,23,37-trioxo-8,27,38-trioxa-24,34-diazahexacyclo[23.11 .1.14,7.05,36.026,35.028,33]octatriaconta-1(36),2,4,9,19,21,24,26(35),28,30,32-undecaen-13-yl acetate

  • Molecular FormulaC51H64N4O13
  • Average mass941.073 Da
  • Monoisotopic mass940.446960 Da
  • ChemSpider ID5022866

  • 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,12S,13S,14S,15R,16R,17S,18S,19E,21Z)-2,15,17,32-Tetrahydroxy-30-(4-isobutyl-1-piperazinyl)-11-methoxy-3,7,12,14,16,18,22-heptamethyl-6,23,37-trioxo-8,27,38-trioxa-24,34-diazahexacyclo[23.11 ;.1.14,7.05,36.026,35.028,33]octatriaconta-1(36),2,4,9,19,21,24,26(35),28,30,32-undecaen-13-yl acetate [ACD/IUPAC Name]
(7S,9E,11S,12S,13S,14S,15R,16R,17S,18S,19E,21Z)-2,15,17,32-Tetrahydroxy-30-(4-isobutyl-1-piperazinyl)-11-methoxy-3,7,12,14,16,18,22-heptamethyl-6,23,37-trioxo-8,27,38-trioxa-24,34-diazahexacyclo[23.11 ;.1.14,7.05,36.026,35.028,33]octatriaconta-1(36),2,4,9,19,21,24,26(35),28,30,32-undecaen-13-yl-acetat [German] [ACD/IUPAC Name]
13H-2,7-(Epoxy[1,11,13]pentadecatrienonitrilo)-6H-benzofuro[4,5-a]phenoxazine-1,6,15(2H)-trione, 25-(acetyloxy)-5,12,21,23-tetrahydroxy-27-methoxy-2,4,16,20,22,24,26-heptamethyl-10-[4-(2-methylpropyl) -1-piperazinyl]-, (2S,16Z,18E,20S,21S,22R,23R,24S,25S,26S,27S,28E)- [ACD/Index Name]
Acétate de (7S,9E,11S,12S,13S,14S,15R,16R,17S,18S,19E,21Z)-2,15,17,32-tétrahydroxy-30-(4-isobutyl-1-pipérazinyl)-11-méthoxy-3,7,12,14,16,18,22-heptaméthyl-6,23,37-trioxo-8,27,38-trioxa-24,34-diazahexa ;cyclo[23.11.1.14,7.05,36.026,35.028,33]octatriaconta-1(36),2,4,9,19,21,24,26(35),28,30,32-undécaén-13-yle [French] [ACD/IUPAC Name]
(2S,20S,21S,22R,23R,24R,25S,26R,27S)-5,12,21,23-Tetrahydroxy-10-(4-isobutylpiperazin-1-yl)-27-methoxy-2,4,16,20,22,24,26-heptamethyl-1,6,15-trioxo-1,2-dihydro-6H-2,7-(epoxypentadeca[1,11,13]trienoimino)[1]benzofuro[4,5-a]phenoxazin-25-yl acetate
2,7-(epoxy[1,11,13]pentadecatrienoimino)-6H-benzofuro[4,5-a]phenoxazine-1,6,15(2H)-trione, 25-(acetyloxy)-5,12,21,23-tetrahydroxy-27-methoxy-2,4,16,20,22,24,26-heptamethyl-10-[4-(2-methylpropyl)-1-piperazinyl]-, (2S,16Z,18E,20S,21S,22R,23R,24R,25S,26R,27S,28E)-
3'-Hydroxy-5'-(4-isobutylpiperazinyl)benzoxazinorifamycin;Benzoxazinorifamycin
KRM-1648 & Mao-Bushi-Saishin-To
KRM-1648 & MBST
KRM-1648 & Scretory leukocyte protease inhibitor
More...

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

AIDS008521 [DBID]
AIDS-008521 [DBID]
AIDS010407 [DBID]
AIDS-010407 [DBID]
AIDS093618 [DBID]
AIDS-093618 [DBID]
AIDS218290 [DBID]
AIDS-218290 [DBID]
D02550 [DBID]
KRM 1648 [DBID]
More...

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

Density: 1.4±0.1 g/cm3
Boiling Point: 1048.6±75.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 160.7±3.0 kJ/mol
Flash Point: 588.0±37.1 °C
Index of Refraction: 1.634
Molar Refractivity: 246.0±0.5 cm3
#H bond acceptors: 17
#H bond donors: 5
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 3
ACD/LogP: 2.80
ACD/LogD (pH 5.5): 2.32
ACD/BCF (pH 5.5): 8.74
ACD/KOC (pH 5.5): 32.43
ACD/LogD (pH 7.4): 1.95
ACD/BCF (pH 7.4): 3.71
ACD/KOC (pH 7.4): 13.78
Polar Surface Area: 226 Å2
Polarizability: 97.5±0.5 10-24cm3
Surface Tension: 49.0±7.0 dyne/cm
Molar Volume: 688.2±7.0 cm3

Click to predict properties on the Chemicalize site


Advertisement