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(1S,3S)-3-Acetyl-3,5,12-trihydroxy-10-methoxy-6,11-dioxo-1,2,3,4,6,11-hexahydrotetracen-1-yl 3-[(L-alanyl-L-leucyl-L-alanyl-L-leucyl)amino]-2,3,6-trideoxy-alpha-L-lyxo-hexopyranoside--hydrogen chlorid<NL>e (1/1)

CAS Number: 76582-70-2
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CC(C)C[C@@H](C(N[C@@H](C)C(N[C@@H](CC(C)C)C(N[C@@H](C[C@H](O[C@@H](C[C@@](C1)(C(C)=O)O)c(c(O)c2C(c(c3ccc4)c4OC)=O)c1c(O)c2C3=O)O[C@H]1C)[C@@H]1O)=O)=O)=O)NC([C@H](C)N)=O.Cl
Molecule Information
Mutagenic: none Tumorigenic: none Irritant: high
Formula
HCl.C45H61N5O14
Molecular Weight
896
Drug-likeness
6.0882
CAS
76582-70-2
InChI key
LJWJYPAQXONXEF-MONPSBADSA-N
SMILES
CC(C)C[C@@H](C(N[C@@H](C)C(N[C@@H](CC(C)C)C(N[C@@H](C[C@H](O[C@@H](C[C@@](C1)(C(C)=O)O)c(c(O)c2C(c(c3ccc4)c4OC)=O)c1c(O)c2C3=O)O[C@H]1C)[C@@H]1O)=O)=O)=O)NC([C@H](C)N)=O.Cl
ChemrytIQ
ChemrytIQ

CAS Information Snapshot

1 database item
Mutagenic
none
Tumorigenic
none
Handling Watch
Irritant: high | Reproductive effective: high
PropertyValue
CAS Number 76582-70-2
Molecule Name (1S,3S)-3-Acetyl-3,5,12-trihydroxy-10-methoxy-6,11-dioxo-1,2,3,4,6,11-hexahydrotetracen-1-yl 3-[(L-alanyl-L-leucyl-L-alanyl-L-leucyl)amino]-2,3,6-trideoxy-alpha-L-lyxo-hexopyranoside--hydrogen chlorid<NL>e (1/1)
Molecular Formula HCl.C45H61N5O14
SMILES CC(C)C[C@@H](C(N[C@@H](C)C(N[C@@H](CC(C)C)C(N[C@@H](C[C@H](O[C@@H](C[C@@](C1)(C(C)=O)O)c(c(O)c2C(c(c3ccc4)c4OC)=O)c1c(O)c2C3=O)O[C@H]1C)[C@@H]1O)=O)=O)=O)NC([C@H](C)N)=O.Cl
InChI InChI=1S/C45H61N5O14.ClH/c1-18(2)13-27(49-41(57)20(5)46)43(59)47-21(6)42(58)50-28(14-19(3)4)44(60)48-26-15-31(63-22(7)36(26)52)64-30-17-45(61,23(8)51)16-25-33(30)40(56)35-34(38(25)54)37(53)24-11-10-12-29(62-9)32(24)39(35)55;/h10-12,18-22,26-28,30-31,36,52
InChI Key LJWJYPAQXONXEF-MONPSBADSA-N
CanonicalSyTyLFy bbf2b3be892dd8f4
TotalMolweight 932.461
Molecular Weight 896
MonoisotopicMass 895.421505
CLogP 1.1202
CLogS -6.994
H Acceptors 19
H Donors 9
TotalSurfaceArea 653.58
Relative PSA 0.35924
PolarSurfaceArea 302.24
Drug-likeness 6.0882
Mutagenic none
Tumorigenic none
Reproductive Effective high
Irritant high
Shape Index 0.40625
Molecula Flexibility 0.42606
Molecular Complexity 1.0659
Fragments 2
Non HAtoms 64
NonCHAtoms 19
Electronegative Atoms 19
StereoCenters 10
Rotatable Bond 16
Rings Closures 5
Small Rings 5
Aromatic Rings 2
Aromatic Atoms 12
Sp3Atoms 34
Symmetricatoms 2
Amides 4
Amines 1
AlkylAmines 1
BasicNitrogens 1
StereoCon this enantiomer

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