methyl 1-[[5-[3-[[(12aS)-8-methoxy-11-methyl-6-oxo-12a,13-dihydro-12H-indolo[2,1-c][1,4]benzodiazepin-12-id-9-yl]oxymethyl]-5-[[(12aS)-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]anilino]-2-methyl-5-oxopentan-2-yl]disulfanyl]-9-(ethylamino)-4-oxononane-3-sulfonate;methyl 1-[[5-[3-[[(12aS)-8-methoxy-11-methyl-6-oxo-12a,13-dihydro-12H-indolo[2,1-c][1,4]benzodiazepin-12-id-9-yl]oxymethyl]-5-[[(12aS)-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]anilino]-2-methyl-5-oxopentan-2-yl]disulfanyl]-9-(ethylideneamino)-4-oxononane-3-sulfonate;methyl 1-[[5-[3,5-bis[[(12aS)-8-methoxy-11-methyl-6-oxo-12a,13-dihydro-12H-indolo[2,1-c][1,4]benzodiazepin-12-id-9-yl]oxymethyl]anilino]-2-methyl-5-oxopentan-2-yl]disulfanyl]-9-(ethylamino)-4-oxononane-3-sulfonate;methyl 1-[[5-[3,5-bis[[(12aS)-8-methoxy-11-methyl-6-oxo-12a,13-dihydro-12H-indolo[2,1-c][1,4]benzodiazepin-12-id-9-yl]oxymethyl]anilino]-2-methyl-5-oxopentan-2-yl]disulfanyl]-9-(ethylideneamino)-4-oxononane-3-sulfonate;sulfane;hexakis(yttrium)

C246H298N24O44S16Y6-6 — CID 162288281

About methyl 1-[[5-[3-[[(12aS)-8-methoxy-11-methyl-6-oxo-12a,13-dihydro-12H-indolo[2,1-c][1,4]benzodiazepin-12-id-9-yl]oxymethyl]-5-[[(12aS)-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]anilino]-2-methyl-5-oxopentan-2-yl]disulfanyl]-9-(ethylamino)-4-oxononane-3-sulfonate;methyl 1-[[5-[3-[[(12aS)-8-methoxy-11-methyl-6-oxo-12a,13-dihydro-12H-indolo[2,1-c][1,4]benzodiazepin-12-id-9-yl]oxymethyl]-5-[[(12aS)-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]anilino]-2-methyl-5-oxopentan-2-yl]disulfanyl]-9-(ethylideneamino)-4-oxononane-3-sulfonate;methyl 1-[[5-[3,5-bis[[(12aS)-8-methoxy-11-methyl-6-oxo-12a,13-dihydro-12H-indolo[2,1-c][1,4]benzodiazepin-12-id-9-yl]oxymethyl]anilino]-2-methyl-5-oxopentan-2-yl]disulfanyl]-9-(ethylamino)-4-oxononane-3-sulfonate;methyl 1-[[5-[3,5-bis[[(12aS)-8-methoxy-11-methyl-6-oxo-12a,13-dihydro-12H-indolo[2,1-c][1,4]benzodiazepin-12-id-9-yl]oxymethyl]anilino]-2-methyl-5-oxopentan-2-yl]disulfanyl]-9-(ethylideneamino)-4-oxononane-3-sulfonate;sulfane;hexakis(yttrium)

methyl 1-[[5-[3-[[(12aS)-8-methoxy-11-methyl-6-oxo-12a,13-dihydro-12H-indolo[2,1-c][1,4]benzodiazepin-12-id-9-yl]oxymethyl]-5-[[(12aS)-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]anilino]-2-methyl-5-oxopentan-2-yl]disulfanyl]-9-(ethylamino)-4-oxononane-3-sulfonate;methyl 1-[[5-[3-[[(12aS)-8-methoxy-11-methyl-6-oxo-12a,13-dihydro-12H-indolo[2,1-c][1,4]benzodiazepin-12-id-9-yl]oxymethyl]-5-[[(12aS)-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]anilino]-2-methyl-5-oxopentan-2-yl]disulfanyl]-9-(ethylideneamino)-4-oxononane-3-sulfonate;methyl 1-[[5-[3,5-bis[[(12aS)-8-methoxy-11-methyl-6-oxo-12a,13-dihydro-12H-indolo[2,1-c][1,4]benzodiazepin-12-id-9-yl]oxymethyl]anilino]-2-methyl-5-oxopentan-2-yl]disulfanyl]-9-(ethylamino)-4-oxononane-3-sulfonate;methyl 1-[[5-[3,5-bis[[(12aS)-8-methoxy-11-methyl-6-oxo-12a,13-dihydro-12H-indolo[2,1-c][1,4]benzodiazepin-12-id-9-yl]oxymethyl]anilino]-2-methyl-5-oxopentan-2-yl]disulfanyl]-9-(ethylideneamino)-4-oxononane-3-sulfonate;sulfane;hexakis(yttrium) (PubChem CID 162288281) has the molecular formula C246H298N24O44S16Y6-6 and a molecular weight of 5341.72 g/mol. Its IUPAC name is methyl 1-[[5-[3-[[(12aS)-8-methoxy-11-methyl-6-oxo-12a,13-dihydro-12H-indolo[2,1-c][1,4]benzodiazepin-12-id-9-yl]oxymethyl]-5-[[(12aS)-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]anilino]-2-methyl-5-oxopentan-2-yl]disulfanyl]-9-(ethylamino)-4-oxononane-3-sulfonate;methyl 1-[[5-[3-[[(12aS)-8-methoxy-11-methyl-6-oxo-12a,13-dihydro-12H-indolo[2,1-c][1,4]benzodiazepin-12-id-9-yl]oxymethyl]-5-[[(12aS)-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]anilino]-2-methyl-5-oxopentan-2-yl]disulfanyl]-9-(ethylideneamino)-4-oxononane-3-sulfonate;methyl 1-[[5-[3,5-bis[[(12aS)-8-methoxy-11-methyl-6-oxo-12a,13-dihydro-12H-indolo[2,1-c][1,4]benzodiazepin-12-id-9-yl]oxymethyl]anilino]-2-methyl-5-oxopentan-2-yl]disulfanyl]-9-(ethylamino)-4-oxononane-3-sulfonate;methyl 1-[[5-[3,5-bis[[(12aS)-8-methoxy-11-methyl-6-oxo-12a,13-dihydro-12H-indolo[2,1-c][1,4]benzodiazepin-12-id-9-yl]oxymethyl]anilino]-2-methyl-5-oxopentan-2-yl]disulfanyl]-9-(ethylideneamino)-4-oxononane-3-sulfonate;sulfane;hexakis(yttrium).

Molecular Properties

• Compound Name: methyl 1-[[5-[3-[[(12aS)-8-methoxy-11-methyl-6-oxo-12a,13-dihydro-12H-indolo[2,1-c][1,4]benzodiazepin-12-id-9-yl]oxymethyl]-5-[[(12aS)-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]anilino]-2-methyl-5-oxopentan-2-yl]disulfanyl]-9-(ethylamino)-4-oxononane-3-sulfonate;methyl 1-[[5-[3-[[(12aS)-8-methoxy-11-methyl-6-oxo-12a,13-dihydro-12H-indolo[2,1-c][1,4]benzodiazepin-12-id-9-yl]oxymethyl]-5-[[(12aS)-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]anilino]-2-methyl-5-oxopentan-2-yl]disulfanyl]-9-(ethylideneamino)-4-oxononane-3-sulfonate;methyl 1-[[5-[3,5-bis[[(12aS)-8-methoxy-11-methyl-6-oxo-12a,13-dihydro-12H-indolo[2,1-c][1,4]benzodiazepin-12-id-9-yl]oxymethyl]anilino]-2-methyl-5-oxopentan-2-yl]disulfanyl]-9-(ethylamino)-4-oxononane-3-sulfonate;methyl 1-[[5-[3,5-bis[[(12aS)-8-methoxy-11-methyl-6-oxo-12a,13-dihydro-12H-indolo[2,1-c][1,4]benzodiazepin-12-id-9-yl]oxymethyl]anilino]-2-methyl-5-oxopentan-2-yl]disulfanyl]-9-(ethylideneamino)-4-oxononane-3-sulfonate;sulfane;hexakis(yttrium)
• PubChem CID: 162288281
• Molecular Formula: C246H298N24O44S16Y6-6
• Molecular Weight: 5341.72 g/mol
• Exact Mass: 5337.17
• IUPAC Name: methyl 1-[[5-[3-[[(12aS)-8-methoxy-11-methyl-6-oxo-12a,13-dihydro-12H-indolo[2,1-c][1,4]benzodiazepin-12-id-9-yl]oxymethyl]-5-[[(12aS)-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]anilino]-2-methyl-5-oxopentan-2-yl]disulfanyl]-9-(ethylamino)-4-oxononane-3-sulfonate;methyl 1-[[5-[3-[[(12aS)-8-methoxy-11-methyl-6-oxo-12a,13-dihydro-12H-indolo[2,1-c][1,4]benzodiazepin-12-id-9-yl]oxymethyl]-5-[[(12aS)-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]anilino]-2-methyl-5-oxopentan-2-yl]disulfanyl]-9-(ethylideneamino)-4-oxononane-3-sulfonate;methyl 1-[[5-[3,5-bis[[(12aS)-8-methoxy-11-methyl-6-oxo-12a,13-dihydro-12H-indolo[2,1-c][1,4]benzodiazepin-12-id-9-yl]oxymethyl]anilino]-2-methyl-5-oxopentan-2-yl]disulfanyl]-9-(ethylamino)-4-oxononane-3-sulfonate;methyl 1-[[5-[3,5-bis[[(12aS)-8-methoxy-11-methyl-6-oxo-12a,13-dihydro-12H-indolo[2,1-c][1,4]benzodiazepin-12-id-9-yl]oxymethyl]anilino]-2-methyl-5-oxopentan-2-yl]disulfanyl]-9-(ethylideneamino)-4-oxononane-3-sulfonate;sulfane;hexakis(yttrium)
• SMILES: C/C=N/CCCCCC(=O)C(CCSSC(C)(C)CCC(=O)Nc1cc(COc2cc3c(cc2OC)C(=O)N2c4ccccc4C[C@H]2CN3)cc(COc2cc3c(cc2OC)C(=O)N2c4ccccc4C[C@H]2[CH-]N3C)c1)S(=O)(=O)OC.C/C=N/CCCCCC(=O)C(CCSSC(C)(C)CCC(=O)Nc1cc(COc2cc3c(cc2OC)C(=O)N2c4ccccc4C[C@H]2[CH-]N3C)cc(COc2cc3c(cc2OC)C(=O)N2c4ccccc4C[C@H]2[CH-]N3C)c1)S(=O)(=O)OC.CCNCCCCCC(=O)C(CCSSC(C)(C)CCC(=O)Nc1cc(COc2cc3c(cc2OC)C(=O)N2c4ccccc4C[C@H]2CN3)cc(COc2cc3c(cc2OC)C(=O)N2c4ccccc4C[C@H]2[CH-]N3C)c1)S(=O)(=O)OC.CCNCCCCCC(=O)C(CCSSC(C)(C)CCC(=O)Nc1cc(COc2cc3c(cc2OC)C(=O)N2c4ccccc4C[C@H]2[CH-]N3C)cc(COc2cc3c(cc2OC)C(=O)N2c4ccccc4C[C@H]2[CH-]N3C)c1)S(=O)(=O)OC.S.S.S.S.[Y].[Y].[Y].[Y].[Y].[Y]
• InChI: InChI=1S/C62H74N6O11S3.C62H72N6O11S3.C61H73N6O11S3.C61H71N6O11S3.4H2S.6Y/c2*1-9-63-25-16-10-11-21-53(69)58(82(73,74)77-8)23-26-80-81-62(2,3)24-22-59(70)64-44-28-40(38-78-56-34-51-47(32-54(56)75-6)60(71)67-45(36-65(51)4)30-42-17-12-14-19-49(42)67)27-41(29-44)39-79-57-35-52-48(33-55(57)76-7)61(72)68-46(37-66(52)5)31-43-18-13-15-20-50(43)68;2*1-8-62-24-15-9-10-20-52(68)57(81(72,73)76-7)22-25-79-80-61(2,3)23-21-58(69)64-43-27-39(37-77-55-33-48-46(31-53(55)74-5)59(70)66-44(35-63-48)29-41-16-11-13-18-49(41)66)26-40(28-43)38-78-56-34-51-47(32-54(56)75-6)60(71)67-45(36-65(51)4)30-42-17-12-14-19-50(42)67;;;;;;;;;;/h12-15,17-20,27-29,32-37,45-46,58,63H,9-11,16,21-26,30-31,38-39H2,1-8H3,(H,64,70);9,12-15,17-20,27-29,32-37,45-46,58H,10-11,16,21-26,30-31,38-39H2,1-8H3,(H,64,70);11-14,16-19,26-28,31-34,36,44-45,57,62-63H,8-10,15,20-25,29-30,35,37-38H2,1-7H3,(H,64,69);8,11-14,16-19,26-28,31-34,36,44-45,57,63H,9-10,15,20-25,29-30,35,37-38H2,1-7H3,(H,64,69);4*1H2;;;;;;/q2*-2;2*-1;;;;;;;;;;/b;63-9+;;62-8+;;;;;;;;;;/t2*45-,46-,58?;2*44-,45-,57?;;;;;;;;;;/m0000........../s1
• InChIKey: BGPVXWUXOBPJBZ-AOSXGKJMSA-N
• XLogP: 43.35
• TPSA: 760.60 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 64
• Rotatable Bonds: 106
• Heavy Atoms: 336
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	5341.72
LogP ≤ 5	43.35
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	64

Frequently Asked Questions

What is the IUPAC name of methyl 1-[[5-[3-[[(12aS)-8-methoxy-11-methyl-6-oxo-12a,13-dihydro-12H-indolo[2,1-c][1,4]benzodiazepin-12-id-9-yl]oxymethyl]-5-[[(12aS)-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]anilino]-2-methyl-5-oxopentan-2-yl]disulfanyl]-9-(ethylamino)-4-oxononane-3-sulfonate;methyl 1-[[5-[3-[[(12aS)-8-methoxy-11-methyl-6-oxo-12a,13-dihydro-12H-indolo[2,1-c][1,4]benzodiazepin-12-id-9-yl]oxymethyl]-5-[[(12aS)-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]anilino]-2-methyl-5-oxopentan-2-yl]disulfanyl]-9-(ethylideneamino)-4-oxononane-3-sulfonate;methyl 1-[[5-[3,5-bis[[(12aS)-8-methoxy-11-methyl-6-oxo-12a,13-dihydro-12H-indolo[2,1-c][1,4]benzodiazepin-12-id-9-yl]oxymethyl]anilino]-2-methyl-5-oxopentan-2-yl]disulfanyl]-9-(ethylamino)-4-oxononane-3-sulfonate;methyl 1-[[5-[3,5-bis[[(12aS)-8-methoxy-11-methyl-6-oxo-12a,13-dihydro-12H-indolo[2,1-c][1,4]benzodiazepin-12-id-9-yl]oxymethyl]anilino]-2-methyl-5-oxopentan-2-yl]disulfanyl]-9-(ethylideneamino)-4-oxononane-3-sulfonate;sulfane;hexakis(yttrium)?

The IUPAC name of methyl 1-[[5-[3-[[(12aS)-8-methoxy-11-methyl-6-oxo-12a,13-dihydro-12H-indolo[2,1-c][1,4]benzodiazepin-12-id-9-yl]oxymethyl]-5-[[(12aS)-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]anilino]-2-methyl-5-oxopentan-2-yl]disulfanyl]-9-(ethylamino)-4-oxononane-3-sulfonate;methyl 1-[[5-[3-[[(12aS)-8-methoxy-11-methyl-6-oxo-12a,13-dihydro-12H-indolo[2,1-c][1,4]benzodiazepin-12-id-9-yl]oxymethyl]-5-[[(12aS)-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]anilino]-2-methyl-5-oxopentan-2-yl]disulfanyl]-9-(ethylideneamino)-4-oxononane-3-sulfonate;methyl 1-[[5-[3,5-bis[[(12aS)-8-methoxy-11-methyl-6-oxo-12a,13-dihydro-12H-indolo[2,1-c][1,4]benzodiazepin-12-id-9-yl]oxymethyl]anilino]-2-methyl-5-oxopentan-2-yl]disulfanyl]-9-(ethylamino)-4-oxononane-3-sulfonate;methyl 1-[[5-[3,5-bis[[(12aS)-8-methoxy-11-methyl-6-oxo-12a,13-dihydro-12H-indolo[2,1-c][1,4]benzodiazepin-12-id-9-yl]oxymethyl]anilino]-2-methyl-5-oxopentan-2-yl]disulfanyl]-9-(ethylideneamino)-4-oxononane-3-sulfonate;sulfane;hexakis(yttrium) (CID 162288281) is methyl 1-[[5-[3-[[(12aS)-8-methoxy-11-methyl-6-oxo-12a,13-dihydro-12H-indolo[2,1-c][1,4]benzodiazepin-12-id-9-yl]oxymethyl]-5-[[(12aS)-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]anilino]-2-methyl-5-oxopentan-2-yl]disulfanyl]-9-(ethylamino)-4-oxononane-3-sulfonate;methyl 1-[[5-[3-[[(12aS)-8-methoxy-11-methyl-6-oxo-12a,13-dihydro-12H-indolo[2,1-c][1,4]benzodiazepin-12-id-9-yl]oxymethyl]-5-[[(12aS)-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]anilino]-2-methyl-5-oxopentan-2-yl]disulfanyl]-9-(ethylideneamino)-4-oxononane-3-sulfonate;methyl 1-[[5-[3,5-bis[[(12aS)-8-methoxy-11-methyl-6-oxo-12a,13-dihydro-12H-indolo[2,1-c][1,4]benzodiazepin-12-id-9-yl]oxymethyl]anilino]-2-methyl-5-oxopentan-2-yl]disulfanyl]-9-(ethylamino)-4-oxononane-3-sulfonate;methyl 1-[[5-[3,5-bis[[(12aS)-8-methoxy-11-methyl-6-oxo-12a,13-dihydro-12H-indolo[2,1-c][1,4]benzodiazepin-12-id-9-yl]oxymethyl]anilino]-2-methyl-5-oxopentan-2-yl]disulfanyl]-9-(ethylideneamino)-4-oxononane-3-sulfonate;sulfane;hexakis(yttrium).

What is the SMILES notation for methyl 1-[[5-[3-[[(12aS)-8-methoxy-11-methyl-6-oxo-12a,13-dihydro-12H-indolo[2,1-c][1,4]benzodiazepin-12-id-9-yl]oxymethyl]-5-[[(12aS)-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]anilino]-2-methyl-5-oxopentan-2-yl]disulfanyl]-9-(ethylamino)-4-oxononane-3-sulfonate;methyl 1-[[5-[3-[[(12aS)-8-methoxy-11-methyl-6-oxo-12a,13-dihydro-12H-indolo[2,1-c][1,4]benzodiazepin-12-id-9-yl]oxymethyl]-5-[[(12aS)-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]anilino]-2-methyl-5-oxopentan-2-yl]disulfanyl]-9-(ethylideneamino)-4-oxononane-3-sulfonate;methyl 1-[[5-[3,5-bis[[(12aS)-8-methoxy-11-methyl-6-oxo-12a,13-dihydro-12H-indolo[2,1-c][1,4]benzodiazepin-12-id-9-yl]oxymethyl]anilino]-2-methyl-5-oxopentan-2-yl]disulfanyl]-9-(ethylamino)-4-oxononane-3-sulfonate;methyl 1-[[5-[3,5-bis[[(12aS)-8-methoxy-11-methyl-6-oxo-12a,13-dihydro-12H-indolo[2,1-c][1,4]benzodiazepin-12-id-9-yl]oxymethyl]anilino]-2-methyl-5-oxopentan-2-yl]disulfanyl]-9-(ethylideneamino)-4-oxononane-3-sulfonate;sulfane;hexakis(yttrium)?

The canonical SMILES for methyl 1-[[5-[3-[[(12aS)-8-methoxy-11-methyl-6-oxo-12a,13-dihydro-12H-indolo[2,1-c][1,4]benzodiazepin-12-id-9-yl]oxymethyl]-5-[[(12aS)-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]anilino]-2-methyl-5-oxopentan-2-yl]disulfanyl]-9-(ethylamino)-4-oxononane-3-sulfonate;methyl 1-[[5-[3-[[(12aS)-8-methoxy-11-methyl-6-oxo-12a,13-dihydro-12H-indolo[2,1-c][1,4]benzodiazepin-12-id-9-yl]oxymethyl]-5-[[(12aS)-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]anilino]-2-methyl-5-oxopentan-2-yl]disulfanyl]-9-(ethylideneamino)-4-oxononane-3-sulfonate;methyl 1-[[5-[3,5-bis[[(12aS)-8-methoxy-11-methyl-6-oxo-12a,13-dihydro-12H-indolo[2,1-c][1,4]benzodiazepin-12-id-9-yl]oxymethyl]anilino]-2-methyl-5-oxopentan-2-yl]disulfanyl]-9-(ethylamino)-4-oxononane-3-sulfonate;methyl 1-[[5-[3,5-bis[[(12aS)-8-methoxy-11-methyl-6-oxo-12a,13-dihydro-12H-indolo[2,1-c][1,4]benzodiazepin-12-id-9-yl]oxymethyl]anilino]-2-methyl-5-oxopentan-2-yl]disulfanyl]-9-(ethylideneamino)-4-oxononane-3-sulfonate;sulfane;hexakis(yttrium) is C/C=N/CCCCCC(=O)C(CCSSC(C)(C)CCC(=O)Nc1cc(COc2cc3c(cc2OC)C(=O)N2c4ccccc4C[C@H]2CN3)cc(COc2cc3c(cc2OC)C(=O)N2c4ccccc4C[C@H]2[CH-]N3C)c1)S(=O)(=O)OC.C/C=N/CCCCCC(=O)C(CCSSC(C)(C)CCC(=O)Nc1cc(COc2cc3c(cc2OC)C(=O)N2c4ccccc4C[C@H]2[CH-]N3C)cc(COc2cc3c(cc2OC)C(=O)N2c4ccccc4C[C@H]2[CH-]N3C)c1)S(=O)(=O)OC.CCNCCCCCC(=O)C(CCSSC(C)(C)CCC(=O)Nc1cc(COc2cc3c(cc2OC)C(=O)N2c4ccccc4C[C@H]2CN3)cc(COc2cc3c(cc2OC)C(=O)N2c4ccccc4C[C@H]2[CH-]N3C)c1)S(=O)(=O)OC.CCNCCCCCC(=O)C(CCSSC(C)(C)CCC(=O)Nc1cc(COc2cc3c(cc2OC)C(=O)N2c4ccccc4C[C@H]2[CH-]N3C)cc(COc2cc3c(cc2OC)C(=O)N2c4ccccc4C[C@H]2[CH-]N3C)c1)S(=O)(=O)OC.S.S.S.S.[Y].[Y].[Y].[Y].[Y].[Y].

What is the InChIKey of methyl 1-[[5-[3-[[(12aS)-8-methoxy-11-methyl-6-oxo-12a,13-dihydro-12H-indolo[2,1-c][1,4]benzodiazepin-12-id-9-yl]oxymethyl]-5-[[(12aS)-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]anilino]-2-methyl-5-oxopentan-2-yl]disulfanyl]-9-(ethylamino)-4-oxononane-3-sulfonate;methyl 1-[[5-[3-[[(12aS)-8-methoxy-11-methyl-6-oxo-12a,13-dihydro-12H-indolo[2,1-c][1,4]benzodiazepin-12-id-9-yl]oxymethyl]-5-[[(12aS)-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]anilino]-2-methyl-5-oxopentan-2-yl]disulfanyl]-9-(ethylideneamino)-4-oxononane-3-sulfonate;methyl 1-[[5-[3,5-bis[[(12aS)-8-methoxy-11-methyl-6-oxo-12a,13-dihydro-12H-indolo[2,1-c][1,4]benzodiazepin-12-id-9-yl]oxymethyl]anilino]-2-methyl-5-oxopentan-2-yl]disulfanyl]-9-(ethylamino)-4-oxononane-3-sulfonate;methyl 1-[[5-[3,5-bis[[(12aS)-8-methoxy-11-methyl-6-oxo-12a,13-dihydro-12H-indolo[2,1-c][1,4]benzodiazepin-12-id-9-yl]oxymethyl]anilino]-2-methyl-5-oxopentan-2-yl]disulfanyl]-9-(ethylideneamino)-4-oxononane-3-sulfonate;sulfane;hexakis(yttrium)?

The InChIKey is BGPVXWUXOBPJBZ-AOSXGKJMSA-N. The full InChI is InChI=1S/C62H74N6O11S3.C62H72N6O11S3.C61H73N6O11S3.C61H71N6O11S3.4H2S.6Y/c2*1-9-63-25-16-10-11-21-53(69)58(82(73,74)77-8)23-26-80-81-62(2,3)24-22-59(70)64-44-28-40(38-78-56-34-51-47(32-54(56)75-6)60(71)67-45(36-65(51)4)30-42-17-12-14-19-49(42)67)27-41(29-44)39-79-57-35-52-48(33-55(57)76-7)61(72)68-46(37-66(52)5)31-43-18-13-15-20-50(43)68;2*1-8-62-24-15-9-10-20-52(68)57(81(72,73)76-7)22-25-79-80-61(2,3)23-21-58(69)64-43-27-39(37-77-55-33-48-46(31-53(55)74-5)59(70)66-44(35-63-48)29-41-16-11-13-18-49(41)66)26-40(28-43)38-78-56-34-51-47(32-54(56)75-6)60(71)67-45(36-65(51)4)30-42-17-12-14-19-50(42)67;;;;;;;;;;/h12-15,17-20,27-29,32-37,45-46,58,63H,9-11,16,21-26,30-31,38-39H2,1-8H3,(H,64,70);9,12-15,17-20,27-29,32-37,45-46,58H,10-11,16,21-26,30-31,38-39H2,1-8H3,(H,64,70);11-14,16-19,26-28,31-34,36,44-45,57,62-63H,8-10,15,20-25,29-30,35,37-38H2,1-7H3,(H,64,69);8,11-14,16-19,26-28,31-34,36,44-45,57,63H,9-10,15,20-25,29-30,35,37-38H2,1-7H3,(H,64,69);4*1H2;;;;;;/q2*-2;2*-1;;;;;;;;;;/b;63-9+;;62-8+;;;;;;;;;;/t2*45-,46-,58?;2*44-,45-,57?;;;;;;;;;;/m0000........../s1.

What are the key properties of methyl 1-[[5-[3-[[(12aS)-8-methoxy-11-methyl-6-oxo-12a,13-dihydro-12H-indolo[2,1-c][1,4]benzodiazepin-12-id-9-yl]oxymethyl]-5-[[(12aS)-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]anilino]-2-methyl-5-oxopentan-2-yl]disulfanyl]-9-(ethylamino)-4-oxononane-3-sulfonate;methyl 1-[[5-[3-[[(12aS)-8-methoxy-11-methyl-6-oxo-12a,13-dihydro-12H-indolo[2,1-c][1,4]benzodiazepin-12-id-9-yl]oxymethyl]-5-[[(12aS)-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]anilino]-2-methyl-5-oxopentan-2-yl]disulfanyl]-9-(ethylideneamino)-4-oxononane-3-sulfonate;methyl 1-[[5-[3,5-bis[[(12aS)-8-methoxy-11-methyl-6-oxo-12a,13-dihydro-12H-indolo[2,1-c][1,4]benzodiazepin-12-id-9-yl]oxymethyl]anilino]-2-methyl-5-oxopentan-2-yl]disulfanyl]-9-(ethylamino)-4-oxononane-3-sulfonate;methyl 1-[[5-[3,5-bis[[(12aS)-8-methoxy-11-methyl-6-oxo-12a,13-dihydro-12H-indolo[2,1-c][1,4]benzodiazepin-12-id-9-yl]oxymethyl]anilino]-2-methyl-5-oxopentan-2-yl]disulfanyl]-9-(ethylideneamino)-4-oxononane-3-sulfonate;sulfane;hexakis(yttrium)?

methyl 1-[[5-[3-[[(12aS)-8-methoxy-11-methyl-6-oxo-12a,13-dihydro-12H-indolo[2,1-c][1,4]benzodiazepin-12-id-9-yl]oxymethyl]-5-[[(12aS)-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]anilino]-2-methyl-5-oxopentan-2-yl]disulfanyl]-9-(ethylamino)-4-oxononane-3-sulfonate;methyl 1-[[5-[3-[[(12aS)-8-methoxy-11-methyl-6-oxo-12a,13-dihydro-12H-indolo[2,1-c][1,4]benzodiazepin-12-id-9-yl]oxymethyl]-5-[[(12aS)-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]anilino]-2-methyl-5-oxopentan-2-yl]disulfanyl]-9-(ethylideneamino)-4-oxononane-3-sulfonate;methyl 1-[[5-[3,5-bis[[(12aS)-8-methoxy-11-methyl-6-oxo-12a,13-dihydro-12H-indolo[2,1-c][1,4]benzodiazepin-12-id-9-yl]oxymethyl]anilino]-2-methyl-5-oxopentan-2-yl]disulfanyl]-9-(ethylamino)-4-oxononane-3-sulfonate;methyl 1-[[5-[3,5-bis[[(12aS)-8-methoxy-11-methyl-6-oxo-12a,13-dihydro-12H-indolo[2,1-c][1,4]benzodiazepin-12-id-9-yl]oxymethyl]anilino]-2-methyl-5-oxopentan-2-yl]disulfanyl]-9-(ethylideneamino)-4-oxononane-3-sulfonate;sulfane;hexakis(yttrium) has a molecular weight of 5341.72 g/mol, XLogP of 43.35, 106 rotatable bonds, 8 hydrogen bond donors, and 64 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 1-[[5-[3-[[(12aS)-8-methoxy-11-methyl-6-oxo-12a,13-dihydro-12H-indolo[2,1-c][1,4]benzodiazepin-12-id-9-yl]oxymethyl]-5-[[(12aS)-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]anilino]-2-methyl-5-oxopentan-2-yl]disulfanyl]-9-(ethylamino)-4-oxononane-3-sulfonate;methyl 1-[[5-[3-[[(12aS)-8-methoxy-11-methyl-6-oxo-12a,13-dihydro-12H-indolo[2,1-c][1,4]benzodiazepin-12-id-9-yl]oxymethyl]-5-[[(12aS)-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]anilino]-2-methyl-5-oxopentan-2-yl]disulfanyl]-9-(ethylideneamino)-4-oxononane-3-sulfonate;methyl 1-[[5-[3,5-bis[[(12aS)-8-methoxy-11-methyl-6-oxo-12a,13-dihydro-12H-indolo[2,1-c][1,4]benzodiazepin-12-id-9-yl]oxymethyl]anilino]-2-methyl-5-oxopentan-2-yl]disulfanyl]-9-(ethylamino)-4-oxononane-3-sulfonate;methyl 1-[[5-[3,5-bis[[(12aS)-8-methoxy-11-methyl-6-oxo-12a,13-dihydro-12H-indolo[2,1-c][1,4]benzodiazepin-12-id-9-yl]oxymethyl]anilino]-2-methyl-5-oxopentan-2-yl]disulfanyl]-9-(ethylideneamino)-4-oxononane-3-sulfonate;sulfane;hexakis(yttrium) is sourced from PubChem (CID 162288281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).