C154H163Cl3N4O31 — CID 73408302
2,2,2-trichloroethyl N-[6-[2-[6-[6-(3-azidopropoxy)-4,5-bis(phenylmethoxy)-2-(phenylmethoxymethyl)oxan-3-yl]oxy-4,5-bis(phenylmethoxy)-2-(phenylmethoxymethyl)oxan-3-yl]oxy-3,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-4-yl]oxy-8-[3-[6-methyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]carbamate (PubChem CID 73408302) has the molecular formula C154H163Cl3N4O31 and a molecular weight of 2672.35 g/mol. Its IUPAC name is 2,2,2-trichloroethyl N-[6-[2-[6-[6-(3-azidopropoxy)-4,5-bis(phenylmethoxy)-2-(phenylmethoxymethyl)oxan-3-yl]oxy-4,5-bis(phenylmethoxy)-2-(phenylmethoxymethyl)oxan-3-yl]oxy-3,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-4-yl]oxy-8-[3-[6-methyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]carbamate.
| Compound Name | 2,2,2-trichloroethyl N-[6-[2-[6-[6-(3-azidopropoxy)-4,5-bis(phenylmethoxy)-2-(phenylmethoxymethyl)oxan-3-yl]oxy-4,5-bis(phenylmethoxy)-2-(phenylmethoxymethyl)oxan-3-yl]oxy-3,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-4-yl]oxy-8-[3-[6-methyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]carbamate |
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| PubChem CID | 73408302 |
| Molecular Formula | C154H163Cl3N4O31 |
| Molecular Weight | 2672.35 g/mol |
| Exact Mass | 2669.04 |
| IUPAC Name | 2,2,2-trichloroethyl N-[6-[2-[6-[6-(3-azidopropoxy)-4,5-bis(phenylmethoxy)-2-(phenylmethoxymethyl)oxan-3-yl]oxy-4,5-bis(phenylmethoxy)-2-(phenylmethoxymethyl)oxan-3-yl]oxy-3,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-4-yl]oxy-8-[3-[6-methyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]carbamate |
| SMILES | CC1OC(OC2C(OC3C(NC(=O)OCC(Cl)(Cl)Cl)C(OC4C(OCc5ccccc5)C(COCc5ccccc5)OC(OC5C(COCc6ccccc6)OC(OC6C(COCc7ccccc7)OC(OCCCN=[N+]=[N-])C(OCc7ccccc7)C6OCc6ccccc6)C(OCc6ccccc6)C5OCc5ccccc5)C4OCc4ccccc4)OC4COC(c5ccccc5)OC43)OC(COCc3ccccc3)C(OCc3ccccc3)C2OCc2ccccc2)C(OCc2ccccc2)C(OCc2ccccc2)C1OCc1ccccc1 |
| InChI | InChI=1S/C154H163Cl3N4O31/c1-106-129(168-89-111-59-26-6-27-60-111)136(171-92-114-65-32-9-33-66-114)142(176-97-119-75-42-14-43-76-119)149(181-106)192-145-137(172-93-115-67-34-10-35-68-115)130(169-90-112-61-28-7-29-62-112)123(100-163-85-107-51-18-2-19-52-107)185-152(145)190-135-128(160-153(162)180-105-154(155,156)157)147(182-127-104-179-146(187-132(127)135)122-81-48-17-49-82-122)191-140-131(170-91-113-63-30-8-31-64-113)124(101-164-86-108-53-20-3-21-54-108)184-151(144(140)178-99-121-79-46-16-47-80-121)189-134-126(103-166-88-110-57-24-5-25-58-110)186-150(143(177-98-120-77-44-15-45-78-120)139(134)174-95-117-71-38-12-39-72-117)188-133-125(102-165-87-109-55-22-4-23-56-109)183-148(167-84-50-83-159-161-158)141(175-96-118-73-40-13-41-74-118)138(133)173-94-116-69-36-11-37-70-116/h2-49,51-82,106,123-152H,50,83-105H2,1H3,(H,160,162) |
| InChIKey | COBMTDHFTOJWPN-UHFFFAOYSA-N |
| XLogP | 26.88 |
| TPSA | 354.76 Ų |
| H-Bond Donors | 1 |
| H-Bond Acceptors | 32 |
| Rotatable Bonds | 67 |
| Heavy Atoms | 192 |
| Complexity | — |
3 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 2672.35 |
| LogP ≤ 5 | 26.88 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 32 |
| Structural Alerts | {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'} |
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