2-amino-3-({[1-(2-{[3-(4-{3-[(3-nitro-5-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)formamido]propyl}piperazin-1-yl)propyl]amino}-3,4-dioxocyclobut-1-en-1-yl)-5,8,11-trioxa-1-azatetradecan-14-yl]carbamoyl}oxy)propyl N-[1-(2-{[3-(4-{3-[(3-nitro-5-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)formamido]propyl}piperazin-1-yl)propyl]amino}-3,4-dioxocyclobut-1-en-1-yl)-5,8,11-trioxa-1-azatetradecan-14-yl]carbamate

• ChemBase编号: 2301
• 分子式: C79H123N15O32
• 平均质量: 1794.90322
• 单一同位素质量: 1793.84585685
• SMILES: NC(COC(=O)NCCCOCCOCCOCCCNC1=C(NCCCN2CCN(CCCNC(=O)c3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc(c3)[N+](=O)[O-])CC2)C(=O)C1=O)COC(=O)NCCCOCCOCCOCCCNC1=C(NCCCN2CCN(CCCNC(=O)c3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc(c3)[N+](=O)[O-])CC2)C(=O)C1=O
• Canonical SMILES: OC[C@H]1O[C@@H](Oc2cc(cc(c2)[N+](=O)[O-])C(=O)NCCCN2CCN(CC2)CCCNC2=C(C(=O)C2=O)NCCCOCCOCCOCCCNC(=O)OCC(COC(=O)NCCCOCCOCCOCCCNC2=C(C(=O)C2=O)NCCCN2CCN(CC2)CCCNC(=O)c2cc(O[C@@H]3O[C@H](CO)[C@H]([C@@H]([C@H]3O)O)O)cc(c2)[N+](=O)[O-])N)[C@@H]([C@H]([C@@H]1O)O)O
• InChI: InChI=1S/C79H123N15O32/c80-53(49-121-78(109)87-15-7-31-117-35-39-119-37-33-115-29-5-13-83-62-60(66(99)68(62)101)81-9-1-17-89-21-25-91(26-22-89)19-3-11-85-74(107)51-41-54(93(111)112)45-56(43-51)123-76-72(105)70(103)64(97)58(47-95)125-76)50-122-79(110)88-16-8-32-118-36-40-120-38-34-116-30-6-14-84-63-61(67(100)69(63)102)82-10-2-18-90-23-27-92(28-24-90)20-4-12-86-75(108)52-42-55(94(113)114)46-57(44-52)124-77-73(106)71(104)65(98)59(48-96)126-77/h41-46,53,58-59,64-65,70-73,76-77,81-84,95-98,103-106H,1-40,47-50,80H2,(H,85,107)(H,86,108)(H,87,109)(H,88,110)/t58-,59-,64-,65-,70+,71+,72-,73-,76-,77-/m1/s1
• InChIKey: BPHYTQORKHDHAH-SKBFATCSSA-N

名称和登记号

名称

• IUPAC标准名: 2-amino-3-({[1-(2-{[3-(4-{3-[(3-nitro-5-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)formamido]propyl}piperazin-1-yl)propyl]amino}-3,4-dioxocyclobut-1-en-1-yl)-5,8,11-trioxa-1-azatetradecan-14-yl]carbamoyl}oxy)propyl N-[1-(2-{[3-(4-{3-[(3-nitro-5-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)formamido]propyl}piperazin-1-yl)propyl]amino}-3,4-dioxocyclobut-1-en-1-yl)-5,8,11-trioxa-1-azatetradecan-14-yl]carbamate
• IUPAC传统名: @BV4
• 别名: BV4

登记号

• PubChem SID: 46504668; 160965753
• PubChem CID: 46936427

理论计算性质

JChem

• Acid pKa: 12.00967
• 质子受体: 39
• 质子供体: 17
• LogD (pH = 5.5): -13.133428
• LogD (pH = 7.4): -8.343315
• Log P: -6.4987845
• 摩尔折射率: 451.355 cm^3
• 极化性: 173.10518 Å^3
• 极化表面积: 636.02 Å^2
• 可自由旋转的化学键: 64
• 里宾斯基五规则: false

ALOGPS 2.1

• Log P: 1.04
• LOG S: -4.25
• 溶解度: 1.02e-01 g/l

详细说明

DrugBank - DB02572

Drug information: experimental