(3Z)-68-(diaminomethyl)-11,19,41,60-tetrahydroxy-47-(hydroxymethyl)-60-{spiro[4.4]nonan-2-yl}-13-oxa-37,38,43,44-tetrathia-27-azadodecacyclo[40.21.2.2³²,³?.1²,??.1²,?¹.1?,¹².1¹?,²?.0²¹,³³.0²?,²?.0??,??.0??,?³.0??,?²]henheptaconta-3,8(71),9,11,16(70),17,19,24(28),25,32,34,48,50,52,64,68-hexadecaen-30-yne-5,23-dione
AlkaPlorer ID: AK222107
Synonym: None
IUPAC Name: (1R,2S,3E,21R,40S,41R,42R,46S,47R,55S,56R,60R,62S)-68-(diaminomethyl)-11,19,41,60-tetrahydroxy-47-(hydroxymethyl)-60-[(3R)-spiro[4.4]nonan-3-yl]-13-oxa-37,38,43,44-tetrathia-27-azadodecacyclo[40.21.2.232,35.12,40.12,41.18,12.116,20.021,33.024,28.046,56.048,53.055,62]henheptaconta-3,8(71),9,11,16(70),17,19,24(28),25,32,34,48,50,52,64,68-hexadecaen-30-yne-5,23-dione
Structure
SMILES: NC(N)C1=CC2=C3C=C1CSSC[C@H]1C[C@@]4(/C=C/C(=O)CCC5=CC=C(O)C(=C5)OCCC5=CC=C(O)C(=C5)[C@@H]3CC(=O)C3=C(CC#C2)NC=C3)C[C@]1(O)[C@H]1C=C[C@H]4C[C@H]2C[C@@](O)([C@@H]3CCC4(CCCC4)C3)CCC[C@@H]3[C@H]2CC2=CC=CC=C2[C@H](CO)[C@H]3CSS1
InChI: InChI=1S/C76H89N3O8S4/c77-72(78)61-35-49-8-5-11-66-58(22-29-79-66)69(84)37-62-59(49)36-51(61)42-88-89-43-54-40-74(28-21-55(81)16-12-46-14-18-68(83)70(32-46)87-30-23-47-13-17-67(82)63(62)31-47)45-76(54,86)71-19-15-52(74)33-50-38-75(85,53-20-27-73(39-53)24-3-4-25-73)26-6-10-57-60(50)34-48-7-1-2-9-56(48)64(41-80)65(57)44-90-91-71/h1-2,7,9,13-15,17-19,21-22,28-29,31-32,35-36,50,52-54,57,60,62,64-65,71-72,79-80,82-83,85-86H,3-4,6,10-12,16,20,23-27,30,33-34,37-45,77-78H2/b28-21+/t50-,52-,53+,54+,57+,60-,62+,64-,65-,71+,74-,75+,76+/m0/s1
InChIKey: KXUXUIZECZMTST-TYRGDYLQSA-N
Source
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Properties Information
Molecule Weight: 1300.8289999999995
TPSA？: 212.35
MolLogP？: 14.158599999999968
Number of H-Donors: 8
Number of H-Acceptors: 14
RingCount: 14
Activities Information
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