(2R,3R,5R,7S,17R,20S,21R,29S)-29-[(2R)-2-benzyl-3-hydroxypropyl]-29-[(diaminomethylidene)ammonio]-13-hydroxy-7-(hydroxymethyl)-28,38-dioxaheptacyclo[28.2.2.2²⁴,²⁷.1³,¹⁸.1⁵,¹⁷.0²,²⁰.0¹¹,¹⁶]octatriaconta-1(32),11,13,15,18,24,26,30,33,35-decaen-9-yne-21-sulf
AlkaPlorer ID: AK249572
Synonym: None
IUPAC Name: (2S,3S,5S,7S,17R,20S,21R,29R)-29-[(2R)-2-benzyl-3-hydroxypropyl]-29-(diaminomethylideneamino)-13-hydroxy-7-(hydroxymethyl)-28,38-dioxaheptacyclo[28.2.2.224,27.13,18.15,17.02,20.011,16]octatriaconta-1(32),11(16),12,14,18,24(36),25,27(35),30,33-decaen-9-yne-21-sulfonic acid
Structure
SMILES: NC(N)=N[C@]1(C[C@H](CO)CC2=CC=CC=C2)OC2=CC=C(C=C2)CC[C@@H](S(=O)(=O)O)[C@H]2C=C3C[C@@H](C[C@H]4C[C@@H](CO)CC#CC5=CC(O)=CC=C5[C@@H]3O4)[C@@H]2C2=CC=C1C=C2
InChI: InChI=1S/C48H53N3O8S/c49-47(50)51-48(27-33(29-53)21-31-5-2-1-3-6-31)38-14-12-34(13-15-38)45-36-23-37(26-43(45)44(60(55,56)57)20-11-30-9-17-40(59-48)18-10-30)46-42-19-16-39(54)24-35(42)8-4-7-32(28-52)22-41(25-36)58-46/h1-3,5-6,9-10,12-19,24,26,32-33,36,41,43-46,52-54H,7,11,20-23,25,27-29H2,(H4,49,50,51)(H,55,56,57)/t32-,33+,36-,41+,43+,44+,45-,46+,48+/m0/s1
InChIKey: QSXZGXFZRNSCFE-PYXYJLKXSA-N
Reference
PubChem CID: 163160334
Source
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Properties Information
Molecule Weight: 832.032
TPSA？: 197.92
MolLogP？: 6.27140000000001
Number of H-Donors: 6
Number of H-Acceptors: 8
RingCount: 11
Activities Information
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