ChemSpider 2D Image | shearinine D | C37H45NO6

shearinine D

  • Molecular FormulaC37H45NO6
  • Average mass599.756 Da
  • Monoisotopic mass599.324707 Da
  • ChemSpider ID17262455

  • defined stereocentres - 8 of 8 defined stereocentres

More details:

Featured data source
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(1S,4R,5S,16R,17S,23S,26S,30R)-17,26-Dihydroxy-4,5,13,13,15,15,31,31-octamethyl-14,32,33-trioxa-7-azanonacyclo[28.2.1.01,27.04,26.05,23.06,21.08,20.010,18.011,16]tritriaconta-6(21),8(20) ,9,11,18,27-hexaen-29-on [German] [ACD/IUPAC Name]
(1S,4R,5S,16R,17S,23S,26S,30R)-17,26-Dihydroxy-4,5,13,13,15,15,31,31-octamethyl-14,32,33-trioxa-7-azanonacyclo[28.2.1.01,27.04,26.05,23.06,21.08,20.010,18.011,16]tritriaconta-6(21),8(20) ,9,11,18,27-hexaen-29-one [ACD/IUPAC Name]
(1S,4R,5S,16R,17S,23S,26S,30R)-17,26-Dihydroxy-4,5,13,13,15,15,31,31-octaméthyl-14,32,33-trioxa-7-azanonacyclo[28.2.1.01,27.04,26.05,23.06,21.08,20.010,18.011,16]tritriaconta-6(21),8(20) ,9,11,18,27-hexaén-29-one [French] [ACD/IUPAC Name]
(3R,5bS,7aS,10S,10aR,16bS,16cR,18aS)-5b,10-dihydroxy-2,2,11,11,13,13,16b,16c-octamethyl-2,3,5b,6,7,7a,8,10,10a,11,13,16,16b,16c,17,18-hexadecahydro-4H-3,18a-epoxy[1]benzoxepino[6',7':6,7]indeno[1,2-b]pyrano[4',3':3,4]cyclopenta[1,2-f]indol-4-one
4H-3,18a-Epoxy-1-benzoxepino[6',7':6,7]indeno[1,2-b]pyrano[4',3':3,4]cyclopent[1,2-f]indol-4-one, 2,3,5b,6,7,7a,8,10,10a,11,13,16,16b,16c,17,18-hexadecahydro-5b,10-dihydroxy-2,2,11,11,13,13,16b,16c-oc tamethyl-, (3R,5bS,7aS,10S,10aR,16bS,16cR,18aS)- [ACD/Index Name]
4H-3,18a-epoxy-1-benzoxepino[6',7':6,7]indeno[1,2-b]pyrano[4',3':3,4]cyclopent[1,2-f]indol-4-one, 2,3,5b,6,7,7a,8,10,10a,11,13,16,16b,16c,17,18-hexadecahydro-5b,10-dihydroxy-2,2,11,11,13,13,16b,16c-octamethyl-, (3R,5bS,7aS,10S,10aR,16bS,16cR,18aS)-
shearinine D
H22,H23-trans-22hydroxyshearinine A

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

Density: 1.4±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.674
Molar Refractivity: 165.9±0.4 cm3
#H bond acceptors: 7
#H bond donors: 3
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 2
ACD/LogP: 6.11
ACD/LogD (pH 5.5): 5.76
ACD/BCF (pH 5.5): 13919.54
ACD/KOC (pH 5.5): 32180.63
ACD/LogD (pH 7.4): 5.76
ACD/BCF (pH 7.4): 13919.54
ACD/KOC (pH 7.4): 32180.63
Polar Surface Area: 101 Å2
Polarizability: 65.8±0.5 10-24cm3
Surface Tension: 64.8±5.0 dyne/cm
Molar Volume: 442.0±5.0 cm3

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