C50H101N2O53P11S — CID 158742273
tert-butyl 2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[6-[1-[2-(2,5-dioxopyrrol-1-yl)ethyl]-2,5-dioxopyrrolidin-3-yl]sulfanylhexoxy-hydroxyphosphoryl]oxyethoxy-hydroxyphosphoryl]oxyethoxy-hydroxyphosphoryl]oxyethoxy-hydroxyphosphoryl]oxyethoxy-hydroxyphosphoryl]oxyethoxy-hydroxyphosphoryl]oxyethoxy-hydroxyphosphoryl]oxyethoxy-hydroxyphosphoryl]oxyethoxy-hydroxyphosphoryl]oxyethoxy-hydroxyphosphoryl]oxyethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl hydrogen phosphate (PubChem CID 158742273) has the molecular formula C50H101N2O53P11S and a molecular weight of 1951.10 g/mol. Its IUPAC name is tert-butyl 2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[6-[1-[2-(2,5-dioxopyrrol-1-yl)ethyl]-2,5-dioxopyrrolidin-3-yl]sulfanylhexoxy-hydroxyphosphoryl]oxyethoxy-hydroxyphosphoryl]oxyethoxy-hydroxyphosphoryl]oxyethoxy-hydroxyphosphoryl]oxyethoxy-hydroxyphosphoryl]oxyethoxy-hydroxyphosphoryl]oxyethoxy-hydroxyphosphoryl]oxyethoxy-hydroxyphosphoryl]oxyethoxy-hydroxyphosphoryl]oxyethoxy-hydroxyphosphoryl]oxyethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl hydrogen phosphate.
| Compound Name | tert-butyl 2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[6-[1-[2-(2,5-dioxopyrrol-1-yl)ethyl]-2,5-dioxopyrrolidin-3-yl]sulfanylhexoxy-hydroxyphosphoryl]oxyethoxy-hydroxyphosphoryl]oxyethoxy-hydroxyphosphoryl]oxyethoxy-hydroxyphosphoryl]oxyethoxy-hydroxyphosphoryl]oxyethoxy-hydroxyphosphoryl]oxyethoxy-hydroxyphosphoryl]oxyethoxy-hydroxyphosphoryl]oxyethoxy-hydroxyphosphoryl]oxyethoxy-hydroxyphosphoryl]oxyethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl hydrogen phosphate |
|---|---|
| PubChem CID | 158742273 |
| Molecular Formula | C50H101N2O53P11S |
| Molecular Weight | 1951.10 g/mol |
| Exact Mass | 1950.21 |
| IUPAC Name | tert-butyl 2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[6-[1-[2-(2,5-dioxopyrrol-1-yl)ethyl]-2,5-dioxopyrrolidin-3-yl]sulfanylhexoxy-hydroxyphosphoryl]oxyethoxy-hydroxyphosphoryl]oxyethoxy-hydroxyphosphoryl]oxyethoxy-hydroxyphosphoryl]oxyethoxy-hydroxyphosphoryl]oxyethoxy-hydroxyphosphoryl]oxyethoxy-hydroxyphosphoryl]oxyethoxy-hydroxyphosphoryl]oxyethoxy-hydroxyphosphoryl]oxyethoxy-hydroxyphosphoryl]oxyethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl hydrogen phosphate |
| SMILES | CC(C)(C)OP(=O)(O)OCCOCCOCCOCCOCCOCCOP(=O)(O)OCCOP(=O)(O)OCCOP(=O)(O)OCCOP(=O)(O)OCCOP(=O)(O)OCCOP(=O)(O)OCCOP(=O)(O)OCCOP(=O)(O)OCCOP(=O)(O)OCCOP(=O)(O)OCCCCCCSC1CC(=O)N(CCN2C(=O)C=CC2=O)C1=O |
| InChI | InChI=1S/C50H101N2O53P11S/c1-50(2,3)105-116(77,78)104-24-22-83-20-18-81-16-14-79-13-15-80-17-19-82-21-23-85-107(59,60)87-27-28-89-109(63,64)91-31-32-93-111(67,68)95-35-36-97-113(71,72)99-39-40-101-115(75,76)103-42-41-102-114(73,74)100-38-37-98-112(69,70)96-34-33-94-110(65,66)92-30-29-90-108(61,62)88-26-25-86-106(57,58)84-12-6-4-5-7-43-117-45-44-48(55)52(49(45)56)11-10-51-46(53)8-9-47(51)54/h8-9,45H,4-7,10-44H2,1-3H3,(H,57,58)(H,59,60)(H,61,62)(H,63,64)(H,65,66)(H,67,68)(H,69,70)(H,71,72)(H,73,74)(H,75,76)(H,77,78) |
| InChIKey | HLPUDBHSKSQYAU-UHFFFAOYSA-N |
| XLogP | 3.68 |
| TPSA | 734.27 Ų |
| H-Bond Donors | 11 |
| H-Bond Acceptors | 43 |
| Rotatable Bonds | 78 |
| Heavy Atoms | 117 |
| Complexity | — |
3 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 1951.10 |
| LogP ≤ 5 | 3.68 |
| H-Bond Donors ≤ 5 | 11 |
| H-Bond Acceptors ≤ 10 | 43 |
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'} |
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