hexadecyl 17-[hexadecoxy-[4-[2-[4-[hexadecoxy-(17-hexadecoxy-17-oxoheptadecyl)sulfanylphosphanyl]oxyphenyl]propan-2-yl]phenoxy]phosphanyl]sulfanylheptadecanoate

C113H210O8P2S2 — CID 101328799

IUPAChexadecyl 17-[hexadecoxy-[4-[2-[4-[hexadecoxy-(17-hexadecoxy-17-oxoheptadecyl)sulfanylphosphanyl]oxyphenyl]propan-2-yl]phenoxy]phosphanyl]sulfanylheptadecanoate
SMILESCCCCCCCCCCCCCCCCOC(=O)CCCCCCCCCCCCCCCCSP(OCCCCCCCCCCCCCCCC)Oc1ccc(C(C)(C)c2ccc(OP(OCCCCCCCCCCCCCCCC)SCCCCCCCCCCCCCCCCC(=O)OCCCCCCCCCCCCCCCC)cc2)cc1
InChIInChI=1S/C113H210O8P2S2/c1-7-11-15-19-23-27-31-35-45-53-61-69-77-85-101-116-111(114)91-83-75-67-59-51-43-39-41-49-57-65-73-81-89-105-124-122(118-103-87-79-71-63-55-47-37-33-29-25-21-17-13-9-3)120-109-97-93-107(94-98-109)113(5,6)108-95-99-110(100-96-108)121-123(119-104-88-80-72-64-56-48-38-34-30-26-22-18-14-10-4)125-106-90-82-74-66-58-50-42-40-44-52-60-68-76-84-92-112(115)117-102-86-78-70-62-54-46-36-32-28-24-20-16-12-8-2/h93-100H,7-92,101-106H2,1-6H3
InChIKeyGEMAHPMUBNFZJJ-UHFFFAOYSA-N
MW1823.00 g/mol
LogP41.44
Rot. Bonds104

About hexadecyl 17-[hexadecoxy-[4-[2-[4-[hexadecoxy-(17-hexadecoxy-17-oxoheptadecyl)sulfanylphosphanyl]oxyphenyl]propan-2-yl]phenoxy]phosphanyl]sulfanylheptadecanoate

hexadecyl 17-[hexadecoxy-[4-[2-[4-[hexadecoxy-(17-hexadecoxy-17-oxoheptadecyl)sulfanylphosphanyl]oxyphenyl]propan-2-yl]phenoxy]phosphanyl]sulfanylheptadecanoate (PubChem CID 101328799) has the molecular formula C113H210O8P2S2 and a molecular weight of 1823.00 g/mol. Its IUPAC name is hexadecyl 17-[hexadecoxy-[4-[2-[4-[hexadecoxy-(17-hexadecoxy-17-oxoheptadecyl)sulfanylphosphanyl]oxyphenyl]propan-2-yl]phenoxy]phosphanyl]sulfanylheptadecanoate.

Molecular Properties

Compound Namehexadecyl 17-[hexadecoxy-[4-[2-[4-[hexadecoxy-(17-hexadecoxy-17-oxoheptadecyl)sulfanylphosphanyl]oxyphenyl]propan-2-yl]phenoxy]phosphanyl]sulfanylheptadecanoate
PubChem CID101328799
Molecular FormulaC113H210O8P2S2
Molecular Weight1823.00 g/mol
Exact Mass1821.49
IUPAC Namehexadecyl 17-[hexadecoxy-[4-[2-[4-[hexadecoxy-(17-hexadecoxy-17-oxoheptadecyl)sulfanylphosphanyl]oxyphenyl]propan-2-yl]phenoxy]phosphanyl]sulfanylheptadecanoate
SMILESCCCCCCCCCCCCCCCCOC(=O)CCCCCCCCCCCCCCCCSP(OCCCCCCCCCCCCCCCC)Oc1ccc(C(C)(C)c2ccc(OP(OCCCCCCCCCCCCCCCC)SCCCCCCCCCCCCCCCCC(=O)OCCCCCCCCCCCCCCCC)cc2)cc1
InChIInChI=1S/C113H210O8P2S2/c1-7-11-15-19-23-27-31-35-45-53-61-69-77-85-101-116-111(114)91-83-75-67-59-51-43-39-41-49-57-65-73-81-89-105-124-122(118-103-87-79-71-63-55-47-37-33-29-25-21-17-13-9-3)120-109-97-93-107(94-98-109)113(5,6)108-95-99-110(100-96-108)121-123(119-104-88-80-72-64-56-48-38-34-30-26-22-18-14-10-4)125-106-90-82-74-66-58-50-42-40-44-52-60-68-76-84-92-112(115)117-102-86-78-70-62-54-46-36-32-28-24-20-16-12-8-2/h93-100H,7-92,101-106H2,1-6H3
InChIKeyGEMAHPMUBNFZJJ-UHFFFAOYSA-N
XLogP41.44
TPSA89.52 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds104
Heavy Atoms125
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001823.00
LogP ≤ 541.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze hexadecyl 17-[hexadecoxy-[4-[2-[4-[hexadecoxy-(17-hexadecoxy-17-oxoheptadecyl)sulfanylphosphanyl]oxyphenyl]propan-2-yl]phenoxy]phosphanyl]sulfanylheptadecanoate with MolForge

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Related Compounds

tetradecyl 15-[[4-[2-[4-[(15-oxo-15-tetradecoxypentadecyl)sulfanyl-(4-tetradecylphenoxy)phosphanyl]oxyphenyl]propan-2-yl]phenoxy]-(4-tetradecylphenoxy)phosphanyl]sulfanylpentadecanoate
CID 101327263
undecyl 12-[[4-[2-[4-[(12-oxo-12-undecoxydodecyl)sulfanyl-(3-undecylphenoxy)phosphanyl]oxyphenyl]propan-2-yl]phenoxy]-(3-undecylphenoxy)phosphanyl]sulfanyldodecanoate
CID 101327253
tridecyl 14-[[4-[2-[4-[(14-oxo-14-tridecoxytetradecyl)sulfanyl-(2-tridecylphenoxy)phosphanyl]oxyphenyl]propan-2-yl]phenoxy]-(2-tridecylphenoxy)phosphanyl]sulfanyltetradecanoate
CID 101327258
pentadecyl 16-[[4-[2-[4-[(16-oxo-16-pentadecoxyhexadecyl)sulfanyl-(3-pentadecylphenoxy)phosphanyl]oxyphenyl]propan-2-yl]phenoxy]-(3-pentadecylphenoxy)phosphanyl]sulfanylhexadecanoate
CID 101327265
dodecyl 13-didodecoxyphosphanylsulfanyltridecanoate
CID 101318190
6-O-(4-tert-butylphenyl) 1-O-hexyl hexanedioate
CID 91715198
dodecyl 13-bis(2-dodecylphenoxy)phosphanylsulfanyltridecanoate
CID 101318209
4-O-(4-tert-butylphenyl) 1-O-hexadecyl butanedioate
CID 91714991
1-O-butyl 6-O-decyl hexanedioate
CID 3018277
1-O-butyl 7-O-dodecyl heptanedioate
CID 91732656
butyl octadecanoate;octyl hexadecanoate
CID 175006742
1-O-butyl 7-O-nonyl heptanedioate
CID 91732654

Frequently Asked Questions

What is the IUPAC name of hexadecyl 17-[hexadecoxy-[4-[2-[4-[hexadecoxy-(17-hexadecoxy-17-oxoheptadecyl)sulfanylphosphanyl]oxyphenyl]propan-2-yl]phenoxy]phosphanyl]sulfanylheptadecanoate?
The IUPAC name of hexadecyl 17-[hexadecoxy-[4-[2-[4-[hexadecoxy-(17-hexadecoxy-17-oxoheptadecyl)sulfanylphosphanyl]oxyphenyl]propan-2-yl]phenoxy]phosphanyl]sulfanylheptadecanoate (CID 101328799) is hexadecyl 17-[hexadecoxy-[4-[2-[4-[hexadecoxy-(17-hexadecoxy-17-oxoheptadecyl)sulfanylphosphanyl]oxyphenyl]propan-2-yl]phenoxy]phosphanyl]sulfanylheptadecanoate.
What is the SMILES notation for hexadecyl 17-[hexadecoxy-[4-[2-[4-[hexadecoxy-(17-hexadecoxy-17-oxoheptadecyl)sulfanylphosphanyl]oxyphenyl]propan-2-yl]phenoxy]phosphanyl]sulfanylheptadecanoate?
The canonical SMILES for hexadecyl 17-[hexadecoxy-[4-[2-[4-[hexadecoxy-(17-hexadecoxy-17-oxoheptadecyl)sulfanylphosphanyl]oxyphenyl]propan-2-yl]phenoxy]phosphanyl]sulfanylheptadecanoate is CCCCCCCCCCCCCCCCOC(=O)CCCCCCCCCCCCCCCCSP(OCCCCCCCCCCCCCCCC)Oc1ccc(C(C)(C)c2ccc(OP(OCCCCCCCCCCCCCCCC)SCCCCCCCCCCCCCCCCC(=O)OCCCCCCCCCCCCCCCC)cc2)cc1.
What is the InChIKey of hexadecyl 17-[hexadecoxy-[4-[2-[4-[hexadecoxy-(17-hexadecoxy-17-oxoheptadecyl)sulfanylphosphanyl]oxyphenyl]propan-2-yl]phenoxy]phosphanyl]sulfanylheptadecanoate?
The InChIKey is GEMAHPMUBNFZJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C113H210O8P2S2/c1-7-11-15-19-23-27-31-35-45-53-61-69-77-85-101-116-111(114)91-83-75-67-59-51-43-39-41-49-57-65-73-81-89-105-124-122(118-103-87-79-71-63-55-47-37-33-29-25-21-17-13-9-3)120-109-97-93-107(94-98-109)113(5,6)108-95-99-110(100-96-108)121-123(119-104-88-80-72-64-56-48-38-34-30-26-22-18-14-10-4)125-106-90-82-74-66-58-50-42-40-44-52-60-68-76-84-92-112(115)117-102-86-78-70-62-54-46-36-32-28-24-20-16-12-8-2/h93-100H,7-92,101-106H2,1-6H3.
What are the key properties of hexadecyl 17-[hexadecoxy-[4-[2-[4-[hexadecoxy-(17-hexadecoxy-17-oxoheptadecyl)sulfanylphosphanyl]oxyphenyl]propan-2-yl]phenoxy]phosphanyl]sulfanylheptadecanoate?
hexadecyl 17-[hexadecoxy-[4-[2-[4-[hexadecoxy-(17-hexadecoxy-17-oxoheptadecyl)sulfanylphosphanyl]oxyphenyl]propan-2-yl]phenoxy]phosphanyl]sulfanylheptadecanoate has a molecular weight of 1823.00 g/mol, XLogP of 41.44, 104 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for hexadecyl 17-[hexadecoxy-[4-[2-[4-[hexadecoxy-(17-hexadecoxy-17-oxoheptadecyl)sulfanylphosphanyl]oxyphenyl]propan-2-yl]phenoxy]phosphanyl]sulfanylheptadecanoate is sourced from PubChem (CID 101328799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).