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

C50H101N2O53P11S — CID 158742273

IUPACtert-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
SMILESCC(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
InChIInChI=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)
InChIKeyHLPUDBHSKSQYAU-UHFFFAOYSA-N
MW1951.10 g/mol
LogP3.68
Rot. Bonds78

About 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

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.

Molecular Properties

Compound Nametert-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 CID158742273
Molecular FormulaC50H101N2O53P11S
Molecular Weight1951.10 g/mol
Exact Mass1950.21
IUPAC Nametert-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
SMILESCC(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
InChIInChI=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)
InChIKeyHLPUDBHSKSQYAU-UHFFFAOYSA-N
XLogP3.68
TPSA734.27 Ų
H-Bond Donors11
H-Bond Acceptors43
Rotatable Bonds78
Heavy Atoms117
Complexity

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001951.10
LogP ≤ 53.68
H-Bond Donors ≤ 511
H-Bond Acceptors ≤ 1043

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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 (CID 158742273) 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is 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.
What is the InChIKey of 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?
The InChIKey is HLPUDBHSKSQYAU-UHFFFAOYSA-N. The full InChI is 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).
What are the key properties of 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?
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 has a molecular weight of 1951.10 g/mol, XLogP of 3.68, 78 rotatable bonds, 11 hydrogen bond donors, and 43 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 158742273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).