Chem
J-GLOBAL ID:200907060908220806
Nikkaji number:J2.307.519I
(1S,2R,4R,11S,12R,13R)-2-Cyano-4-(hydroxymethyl)-6,7-[methylenebis(oxy)]-9,11-dihydroxy-16-methoxy-8,17-dimethyl-15-(allyloxy)-3,21-diazapentacyclo[11.7.1.03,12 .05,10 .014,19 ]henicosane-5,7,9,14(19),15,17-hexaene-21-carboxylic acid 2,2,2-trichloroethyl ester
(1S,2R,4R,11S,12R,13R)-2-シアノ-4-(ヒドロキシメチル)-6,7-[メチレンビス(オキシ)]-9,11-ジヒドロキシ-16-メトキシ-8,17-ジメチル-15-(アリルオキシ)-3,21-ジアザペンタシクロ[11.7.1.03,12 .05,10 .014,19 ]ヘニコサン-5,7,9,14(19),15,17-ヘキサエン-21-カルボン酸2,2,2-トリクロロエチル
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Substance type:
Substance type
Substance type classified into 3 categories. Decided structure: Substances with a clear structure Undicided Structure: Substances with unknown or undetermined structure Mixtures: Mixtures, racemic compounds, or compounds with relative structural arrangements
Decided structure
Molecular formula:
C31 H32 Cl3 N3 O9
Molecular formula furigana:
C31-H32-CL3-N3-O9
Molecular weight:
696.960
InChI:
InChI=1S/C31H32Cl3N3O9/c1-5-6-43-28-19-15(7-13(2)26(28)42-4)8-16-17(9-35)36-18(10-38)20-21(24(39)14(3)27-29(20)46-12-45-27)25(40)23(36)22(19)37(16)30(41)44-11-31(32,33)34/h5,7,16-18,22-23,25,38-40H,1,6,8,10-12H2,2-4H3/t16-,17-,18-,22+,23+,25-/m0/s1
InChI key:
RPPKTCYISDEVLN-NDLWRCNMSA-N
SMILES:
COc1c(C)cc2C[C@H]3[C@H](C#N)N4[C@@H](CO)c5c6OCOc6c(C)c(O)c5[C@H](O)[C@H]4[C@H](N3C(=O)OCC(Cl)(Cl)Cl)c2c1OCC=C
Systematic name (3):
(1S,2R,4R,11S,12R,13R)-2-シアノ-4-(ヒドロキシメチル)-6,7-[メチレンビス(オキシ)]-9,11-ジヒドロキシ-16-メトキシ-8,17-ジメチル-15-(アリルオキシ)-3,21-ジアザペンタシクロ[11.7.1.03,12 .05,10 .014,19 ]ヘニコサン-5,7,9,14(19),15,17-ヘキサエン-21-カルボン酸2,2,2-トリクロロエチル
2,2,2-トリクロロエチル (1R,2R,3S,13R,15R,16S)-15-シアノ-3,5-ジヒドロキシ-13-(ヒドロキシメチル)-21-メトキシ-6,20-ジメチル-22-(プロパ-2-エン-1-イルオキシ)-8,10-ジオキサ-14,24-ジアザヘキサシクロ[14.7.1.02,14 .04,12 .07,11 .018,23 ]テトラコサ-4,6,11,18,20,22-ヘキサエン-24-カルボキシラート
2,2,2-trichloroethyl (1R,2R,3S,13R,15R,16S)-15-cyano-3,5-dihydroxy-13-(hydroxymethyl)-21-methoxy-6,20-dimethyl-22-(prop-2-en-1-yloxy)-8,10-dioxa-14,24-diazahexacyclo[14.7.1.02,14 .04,12 .07,11 .018,23 ]tetracosa-4,6,11,18,20,22-hexaene-24-carboxylate
Other name (1):
(1S,2R,4R,11S,12R,13R)-2-Cyano-4-(hydroxymethyl)-6,7-[methylenebis(oxy)]-9,11-dihydroxy-16-methoxy-8,17-dimethyl-15-(allyloxy)-3,21-diazapentacyclo[11.7.1.03,12 .05,10 .014,19 ]henicosane-5,7,9,14(19),15,17-hexaene-21-carboxylic acid 2,2,2-trichloroethyl ester
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