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Magnesium, [(2E,7R,11R)-3,7,11,15-tetramethyl-2-hexadecenyl (3S,4S,13R,14R,21R)-9-acetyl-14-ethyl-13,14-dihydro-21-(methoxycarbonyl)-4,8,13,18-tetramethyl-20-oxo-3-phorbinepropanoato(2-)-.kappa.N23,.k<NL>appa.N24,.kappa.N25,.kappa.N26]-, (SP-4-2)-

CAS Number: 17499-98-8
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CC[C@H]([C@@H](C)C(/C=C(/C(C(C)=O)=C1C)\[N-]/C1=C\C([C@@H](C)[C@@H]1CCC(OC/C=C(\C)/CCC[C@H](C)CCC[C@H](C)CCCC(C)C)=O)=[N-]/C1=C1/[C@@H](C(OC)=O)C2=O)=[N-]3)/C3=C/c3c(C)c2c1[n-]3.[Mg+4]
Molecule Information
Mutagenic: none Tumorigenic: none Irritant: high
Formula
Mg.C55H74N4O6
Molecular Weight
887.215
Drug-likeness
-9.3949
CAS
17499-98-8
InChI key
VGPSTWRXQDUFCV-YBHCHIBWSA-M
SMILES
CC[C@H]([C@@H](C)C(/C=C(/C(C(C)=O)=C1C)\[N-]/C1=C\C([C@@H](C)[C@@H]1CCC(OC/C=C(\C)/CCC[C@H](C)CCC[C@H](C)CCCC(C)C)=O)=[N-]/C1=C1/[C@@H](C(OC)=O)C2=O)=[N-]3)/C3=C/c3c(C)c2c1[n-]3.[Mg+4]
ChemrytIQ
ChemrytIQ

CAS Information Snapshot

1 database item
Mutagenic
none
Tumorigenic
none
Handling Watch
Irritant: high | Reproductive effective: high
PropertyValue
CAS Number 17499-98-8
Molecule Name Magnesium, [(2E,7R,11R)-3,7,11,15-tetramethyl-2-hexadecenyl (3S,4S,13R,14R,21R)-9-acetyl-14-ethyl-13,14-dihydro-21-(methoxycarbonyl)-4,8,13,18-tetramethyl-20-oxo-3-phorbinepropanoato(2-)-.kappa.N23,.k<NL>appa.N24,.kappa.N25,.kappa.N26]-, (SP-4-2)-
Molecular Formula Mg.C55H74N4O6
SMILES CC[C@H]([C@@H](C)C(/C=C(/C(C(C)=O)=C1C)\[N-]/C1=C\C([C@@H](C)[C@@H]1CCC(OC/C=C(\C)/CCC[C@H](C)CCC[C@H](C)CCCC(C)C)=O)=[N-]/C1=C1/[C@@H](C(OC)=O)C2=O)=[N-]3)/C3=C/c3c(C)c2c1[n-]3.[Mg+4]
InChI InChI=1S/C55H75N4O6.Mg/c1-13-39-34(7)41-29-46-48(38(11)60)36(9)43(57-46)27-42-35(8)40(52(58-42)50-51(55(63)64-12)54(62)49-37(10)44(59-53(49)50)28-45(39)56-41)23-24-47(61)65-26-25-33(6)22-16-21-32(5)20-15-19-31(4)18-14-17-30(2)3;/h25,27-32,34-35,39-40,51H,
InChI Key VGPSTWRXQDUFCV-YBHCHIBWSA-M
CanonicalSyTyLFy bfb77758f02b9db4
TotalMolweight 911.52
Molecular Weight 887.215
MonoisotopicMass 886.560836
CLogP 9.2139
CLogS -10.812
H Acceptors 10
TotalSurfaceArea 665.94
Relative PSA 0.10836
PolarSurfaceArea 86.74
Drug-likeness -9.3949
Mutagenic none
Tumorigenic none
Reproductive Effective high
Irritant high
Shape Index 0.47692
Molecula Flexibility 0.46898
Molecular Complexity 1.0664
Fragments 2
Non HAtoms 65
NonCHAtoms 10
Electronegative Atoms 10
StereoCenters 7
Rotatable Bond 22
Rings Closures 6
Small Rings 5
Aromatic Rings 1
Aromatic Atoms 5
Sp3Atoms 35
Symmetricatoms 1
Aromatic Nitrogens 1
BasicNitrogens 2
StereoCon this enantiomer

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