C141H146Fm2N11O37PS4 — CID 59081285
2-[1-[[4-[[4-(acetyloxymethyl)-2-[2-[2-[2-[2-[2-[2-[2-[[3-[[6-[[3-[2-[2-[2-[2-[[2-[1-(9H-fluoren-9-ylmethoxycarbonyl)-2-phenylindol-3-yl]acetyl]amino]ethoxy]ethoxy]ethylcarbamoyloxy]acetyl]-3,5,12-trihydroxy-10-methoxy-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl]oxy]-3-hydroxy-2-methyloxan-4-yl]amino]-3-oxopropyl]disulfanyl]ethoxy]ethoxy]ethylamino]ethoxy]ethylamino]-2-oxoethoxy]ethyl]phenyl]disulfanyl]phenyl]methoxycarbonyl]-5-(2-amino-4-oxo-3,5-dihydropyrrolo[3,2-d]pyrimidin-7-yl)-3,4-bis(9H-fluoren-9-ylmethoxycarbonyloxy)pyrrolidin-2-yl]ethylphosphonic acid;fermium (PubChem CID 59081285) has the molecular formula C141H146Fm2N11O37PS4 and a molecular weight of 3260.00 g/mol. Its IUPAC name is 2-[1-[[4-[[4-(acetyloxymethyl)-2-[2-[2-[2-[2-[2-[2-[2-[[3-[[6-[[3-[2-[2-[2-[2-[[2-[1-(9H-fluoren-9-ylmethoxycarbonyl)-2-phenylindol-3-yl]acetyl]amino]ethoxy]ethoxy]ethylcarbamoyloxy]acetyl]-3,5,12-trihydroxy-10-methoxy-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl]oxy]-3-hydroxy-2-methyloxan-4-yl]amino]-3-oxopropyl]disulfanyl]ethoxy]ethoxy]ethylamino]ethoxy]ethylamino]-2-oxoethoxy]ethyl]phenyl]disulfanyl]phenyl]methoxycarbonyl]-5-(2-amino-4-oxo-3,5-dihydropyrrolo[3,2-d]pyrimidin-7-yl)-3,4-bis(9H-fluoren-9-ylmethoxycarbonyloxy)pyrrolidin-2-yl]ethylphosphonic acid;fermium.
| Compound Name | 2-[1-[[4-[[4-(acetyloxymethyl)-2-[2-[2-[2-[2-[2-[2-[2-[[3-[[6-[[3-[2-[2-[2-[2-[[2-[1-(9H-fluoren-9-ylmethoxycarbonyl)-2-phenylindol-3-yl]acetyl]amino]ethoxy]ethoxy]ethylcarbamoyloxy]acetyl]-3,5,12-trihydroxy-10-methoxy-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl]oxy]-3-hydroxy-2-methyloxan-4-yl]amino]-3-oxopropyl]disulfanyl]ethoxy]ethoxy]ethylamino]ethoxy]ethylamino]-2-oxoethoxy]ethyl]phenyl]disulfanyl]phenyl]methoxycarbonyl]-5-(2-amino-4-oxo-3,5-dihydropyrrolo[3,2-d]pyrimidin-7-yl)-3,4-bis(9H-fluoren-9-ylmethoxycarbonyloxy)pyrrolidin-2-yl]ethylphosphonic acid;fermium |
|---|---|
| PubChem CID | 59081285 |
| Molecular Formula | C141H146Fm2N11O37PS4 |
| Molecular Weight | 3260.00 g/mol |
| Exact Mass | 3258.04 |
| IUPAC Name | 2-[1-[[4-[[4-(acetyloxymethyl)-2-[2-[2-[2-[2-[2-[2-[2-[[3-[[6-[[3-[2-[2-[2-[2-[[2-[1-(9H-fluoren-9-ylmethoxycarbonyl)-2-phenylindol-3-yl]acetyl]amino]ethoxy]ethoxy]ethylcarbamoyloxy]acetyl]-3,5,12-trihydroxy-10-methoxy-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl]oxy]-3-hydroxy-2-methyloxan-4-yl]amino]-3-oxopropyl]disulfanyl]ethoxy]ethoxy]ethylamino]ethoxy]ethylamino]-2-oxoethoxy]ethyl]phenyl]disulfanyl]phenyl]methoxycarbonyl]-5-(2-amino-4-oxo-3,5-dihydropyrrolo[3,2-d]pyrimidin-7-yl)-3,4-bis(9H-fluoren-9-ylmethoxycarbonyloxy)pyrrolidin-2-yl]ethylphosphonic acid;fermium |
| SMILES | COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)CC(O)(C(=O)COC(=O)NCCOCCOCCNC(=O)Cc1c(-c2ccccc2)n(C(=O)OCC2c4ccccc4-c4ccccc42)c2ccccc12)CC3OC1CC(NC(=O)CCSSCCOCCOCCNCCOCCNC(=O)COCCc2cc(COC(C)=O)ccc2SSc2ccc(COC(=O)N3C(CCP(=O)(O)O)C(OC(=O)OCC4c5ccccc5-c5ccccc54)C(OC(=O)OCC4c5ccccc5-c5ccccc54)C3c3c[nH]c4c(=O)[nH]c(N)nc34)cc2)C(O)C(C)O1.[Fm].[Fm] |
| InChI | InChI=1S/C141H146N11O37PS4.2Fm/c1-81-127(158)108(70-118(186-81)187-112-72-141(169,71-103-120(112)131(162)122-121(129(103)160)128(159)101-37-21-39-111(173-3)119(101)130(122)161)114(154)79-181-136(164)146-53-59-177-61-60-176-58-51-144-116(156)69-102-100-36-19-20-38-109(100)151(125(102)85-22-5-4-6-23-85)137(165)183-76-105-94-30-13-7-24-88(94)89-25-8-14-31-95(89)105)148-115(155)48-66-191-192-67-64-178-63-62-175-56-50-143-49-55-174-57-52-145-117(157)80-179-54-46-86-68-84(75-180-82(2)153)42-45-113(86)194-193-87-43-40-83(41-44-87)74-182-138(166)152-110(47-65-190(170,171)172)132(188-139(167)184-77-106-96-32-15-9-26-90(96)91-27-10-16-33-97(91)106)133(126(152)104-73-147-124-123(104)149-135(142)150-134(124)163)189-140(168)185-78-107-98-34-17-11-28-92(98)93-29-12-18-35-99(93)107;;/h4-45,68,73,81,105-108,110,112,118,126-127,132-133,143,147,158,160,162,169H,46-67,69-72,74-80H2,1-3H3,(H,144,156)(H,145,157)(H,146,164)(H,148,155)(H2,170,171,172)(H3,142,149,150,163);; |
| InChIKey | DFDUROGZMULEEE-UHFFFAOYSA-N |
| XLogP | 17.80 |
| TPSA | 656.08 Ų |
| H-Bond Donors | 14 |
| H-Bond Acceptors | 43 |
| Rotatable Bonds | 62 |
| Heavy Atoms | 196 |
| Complexity | — |
4 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 3260.00 |
| LogP ≤ 5 | 17.80 |
| H-Bond Donors ≤ 5 | 14 |
| H-Bond Acceptors ≤ 10 | 43 |
| Structural Alerts | {'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'hydroquinone', 'substructure': 'N/A'} |
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