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Bimatoprost Grenod

CAT: 0572-TRC-B742510-50MGSize: 50 mgDry Ice: NoHazardous: No
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CAT#:0572-TRC-B742510-50MGSize:50 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
1194396-71-8
Hazard Statement
No Data Available
Smiles
C(=C/[C@H](CCC1=CC=CC=C1)OC(CCCCCON(=O)=O)=O)\[C@@H]2[C@@H](C/C=C\CCCC(NCC)=O)[C@@H](O)C[C@H]2O
Molecular Formula
C31H46N2O8
Molecular Weight
574.72
InChI
InChI=1S/C31H46N2O8/c1-2-32-30(36)16-10-4-3-9-15-26-27(29(35)23-28(26)34)21-20-25(19-18-24-13-7-5-8-14-24)41-31(37)17-11-6-12-22-40-33(38)39/h3,5,7-9,13-14,20-21,25-29,34-35H,2,4,6,10-12,15-19,22-23H2,1H3,(H,32,36)/b9-3-,21-20+/t25-,26+,27+,28-,29+/m0/s1
Additionnal Information
IUPAC name: (S,E)-1-((1R,2R,3S,5R)-2-((Z)-7-(ethylamino)-7-oxohept-2-en-1-yl)-3,5-dihydroxycyclopentyl)-5-phenylpent-1-en-3-yl 6-(nitrooxy)hexanoate

Chemical Information

6-(nitrooxy)-hexanoic acid, (1S,2E)-3-[(1R,2R,3S,5R)-2-[(2Z)-7-(ethylamino)-7-oxo-2-hepten-1-yl]-3,5-dihydroxycyclopentyl]-1-(2-phenylethyl)-2-propen-1-yl ester

Bimatoprost grenod is a small molecule drug. Bimatoprost grenod has a monoisotopic molecular weight of 574.33 Da.

CAS Number1194396-71-8
PubChem CID44462739
IUPAC Name[(E,3S)-1-[(1R,2R,3S,5R)-2-[(Z)-7-(ethylamino)-7-oxohept-2-enyl]-3,5-dihydroxycyclopentyl]-5-phenylpent-1-en-3-yl] 6-nitrooxyhexanoate
Molecular FormulaC31H46N2O8
Molecular Weight574.7
XLogP4.7
Topological Polar Surface Area151
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count8
Rotatable Bond Count20
Heavy Atom Count41
Formal Charge0
Complexity821
SMILES
CCNC(=O)CCC/C=C\C[C@H]1[C@H](C[C@H]([C@@H]1/C=C/[C@H](CCC2=CC=CC=C2)OC(=O)CCCCCO[N+](=O)[O-])O)O
InChI
InChI=1S/C31H46N2O8/c1-2-32-30(36)16-10-4-3-9-15-26-27(29(35)23-28(26)34)21-20-25(19-18-24-13-7-5-8-14-24)41-31(37)17-11-6-12-22-40-33(38)39/h3,5,7-9,13-14,20-21,25-29,34-35H,2,4,6,10-12,15-19,22-23H2,1H3,(H,32,36)/b9-3-,21-20+/t25-,26+,27+,28-,29+/m0/s1
InChIKey
NTQMJNDRYSYWNJ-BPXWCPHMSA-N
Chemical Structure
2D Structure
2D structure of 6-(nitrooxy)-hexanoic acid, (1S,2E)-3-[(1R,2R,3S,5R)-2-[(2Z)-7-(ethylamino)-7-oxo-2-hepten-1-yl]-3,5-dihydroxycyclopentyl]-1-(2-phenylethyl)-2-propen-1-yl ester
CAS: 1194396-71-8
CID: 44462739
Formula: C31H46N2O8
MW: 574.7
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight574.7
XLogP34.7
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count8
Rotatable Bond Count20
Exact Mass574.32541643
Monoisotopic Mass574.32541643
Topological Polar Surface Area151 Ų
Heavy Atom Count41
Formal Charge0
Complexity821
Isotope Atom Count0
Defined Atom Stereocenter Count5
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count2
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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