Chem
J-GLOBAL ID：200907058285764600   Nikkaji number：J1.960.402K

Boc-S-Benzyl-L-Cys-Gly-S-benzyl-L-Cys-[3-(benzyloxy)-5α-estrano[17,16-d]pyrimidine-2,4,10(1)-triene-2′-yl]NH2

Boc-S-ベンジル-L-Cys-Gly-S-ベンジル-L-Cys-[3-(ベンジルオキシ)-5α-エストラノ[17,16-d]ピリミジン-2,4,10(1)-トリエン-2′-イル]NH2
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： C54H62N6O6S2
Molecular formula furigana： C54-H62-N6-O6-S2
Molecular weight： 955.250
InChI： InChI=1S/C54H62N6O6S2/c1-53(2,3)66-52(64)58-45(33-67-31-36-16-10-6-11-17-36)49(62)55-29-47(61)57-46(34-68-32-37-18-12-7-13-19-37)50(63)60-51-56-28-39-27-44-43-22-20-38-26-40(65-30-35-14-8-5-9-15-35)21-23-41(38)42(43)24-25-54(44,4)48(39)59-51/h5-19,21,23,26,28,42-46H,20,22,24-25,27,29-34H2,1-4H3,(H,55,62)(H,57,61)(H,58,64)(H,56,59,60,63)/t42-,43-,44+,45+,46+,54+/m1/s1
InChI key： OSHHGSTVGBLXJP-AOKGJULRSA-N
SMILES： CC(C)(C)OC(=O)N[C@@H](CSCc1ccccc1)C(=O)NCC(=O)N[C@@H](CSCc1ccccc1)C(=O)Nc1ncc2C[C@H]3[C@@H]4CCc5cc(OCc6ccccc6)ccc5[C@H]4CC[C@]3(C)c2n1
Systematic name  (5)：
  • Boc-S-ベンジル-L-Cys-Gly-S-ベンジル-L-Cys-[3-(ベンジルオキシ)-5α-エストラノ[17,16-d]ピリミジン-2,4,10(1)-トリエン-2′-イル]NH2
  • (4bS)-N-(Boc-S-ベンジル-L-Cys-Gly-S-ベンジル-L-Cys-)-2-(ベンジルオキシ)-6aβ-メチル-4bα,5,6,6a,11aα,11,11bβ,12-オクタヒドロ-13H-ナフト[2′,1′:4,5]インデノ[1,2-d]ピリミジン-8-アミン
  • N-[(4bS)-2-(ベンジルオキシ)-6aβ-メチル-4bα,5,6,6a,11aα,11bβ,12,13-オクタヒドロ-7,9-ジアザ-11H-インデノ[2,1-a]フェナントレン-8-イル]-Nα-(Boc-S-ベンジル-L-Cys-Gly-)-S-ベンジル-L-システインアミド
  • tert-ブチル N-[(1R)-1-[({[(1R)-1-{[(1R,2S,10S,13S)-17-(ベンジルオキシ)-10-メチル-6,8-ジアザペンタシクロ[11.8.0.02,10.04,9.014,19]ヘンイコサ-4,6,8,14,16,18-ヘキサエン-7-イル]カルバモイル}-2-(ベンジルスルファニル)エチル]カルバモイル}メチル)カルバモイル]-2-(ベンジルスルファニル)エチル]カルバマート
  • tert-butyl N-[(1R)-1-[({[(1R)-1-{[(1R,2S,10S,13S)-17-(benzyloxy)-10-methyl-6,8-diazapentacyclo[11.8.0.02,10.04,9.014,19]henicosa-4,6,8,14,16,18-hexaen-7-yl]carbamoyl}-2-(benzylsulfanyl)ethyl]carbamoyl}methyl)carbamoyl]-2-(benzylsulfanyl)ethyl]carbamate
Other name (3)：
  • Boc-S-Benzyl-L-Cys-Gly-S-benzyl-L-Cys-[3-(benzyloxy)-5α-estrano[17,16-d]pyrimidine-2,4,10(1)-triene-2′-yl]NH2
  • (4bS)-N-(Boc-S-Benzyl-L-Cys-Gly-S-benzyl-L-Cys-)-2-(benzyloxy)-6aβ-methyl-4bα,5,6,6a,11aα,11,11bβ,12-octahydro-13H-naphtho[2′,1′:4,5]indeno[1,2-d]pyrimidine-8-amine
  • N-[(4bS)-2-(Benzyloxy)-6aβ-methyl-4bα,5,6,6a,11aα,11bβ,12,13-octahydro-7,9-diaza-11H-indeno[2,1-a]phenanthrene-8-yl]-Nα-(Boc-S-benzyl-L-Cys-Gly-)-S-benzyl-L-cysteinamide
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