[15-[[8-[6-[hydroxy(methoxy)phosphoryl]oxyhexylamino]-8-oxooctyl]disulfanyl]-8-oxopentadecyl] methyl hydrogen phosphate

C31H63NO10P2S2 — CID 160649325

IUPAC[15-[[8-[6-[hydroxy(methoxy)phosphoryl]oxyhexylamino]-8-oxooctyl]disulfanyl]-8-oxopentadecyl] methyl hydrogen phosphate
SMILESCOP(=O)(O)OCCCCCCCC(=O)CCCCCCCSSCCCCCCCC(=O)NCCCCCCOP(=O)(O)OC
InChIInChI=1S/C31H63NO10P2S2/c1-39-43(35,36)41-26-18-10-3-6-14-22-30(33)23-15-7-4-12-20-28-45-46-29-21-13-5-8-16-24-31(34)32-25-17-9-11-19-27-42-44(37,38)40-2/h3-29H2,1-2H3,(H,32,34)(H,35,36)(H,37,38)
InChIKeyQAANFHKPZFTUCG-UHFFFAOYSA-N
MW735.92 g/mol
LogP9.16
Rot. Bonds36

About [15-[[8-[6-[hydroxy(methoxy)phosphoryl]oxyhexylamino]-8-oxooctyl]disulfanyl]-8-oxopentadecyl] methyl hydrogen phosphate

[15-[[8-[6-[hydroxy(methoxy)phosphoryl]oxyhexylamino]-8-oxooctyl]disulfanyl]-8-oxopentadecyl] methyl hydrogen phosphate (PubChem CID 160649325) has the molecular formula C31H63NO10P2S2 and a molecular weight of 735.92 g/mol. Its IUPAC name is [15-[[8-[6-[hydroxy(methoxy)phosphoryl]oxyhexylamino]-8-oxooctyl]disulfanyl]-8-oxopentadecyl] methyl hydrogen phosphate.

Molecular Properties

Compound Name[15-[[8-[6-[hydroxy(methoxy)phosphoryl]oxyhexylamino]-8-oxooctyl]disulfanyl]-8-oxopentadecyl] methyl hydrogen phosphate
PubChem CID160649325
Molecular FormulaC31H63NO10P2S2
Molecular Weight735.92 g/mol
Exact Mass735.34
IUPAC Name[15-[[8-[6-[hydroxy(methoxy)phosphoryl]oxyhexylamino]-8-oxooctyl]disulfanyl]-8-oxopentadecyl] methyl hydrogen phosphate
SMILESCOP(=O)(O)OCCCCCCCC(=O)CCCCCCCSSCCCCCCCC(=O)NCCCCCCOP(=O)(O)OC
InChIInChI=1S/C31H63NO10P2S2/c1-39-43(35,36)41-26-18-10-3-6-14-22-30(33)23-15-7-4-12-20-28-45-46-29-21-13-5-8-16-24-31(34)32-25-17-9-11-19-27-42-44(37,38)40-2/h3-29H2,1-2H3,(H,32,34)(H,35,36)(H,37,38)
InChIKeyQAANFHKPZFTUCG-UHFFFAOYSA-N
XLogP9.16
TPSA157.69 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds36
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500735.92
LogP ≤ 59.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [15-[[8-[6-[hydroxy(methoxy)phosphoryl]oxyhexylamino]-8-oxooctyl]disulfanyl]-8-oxopentadecyl] methyl hydrogen phosphate?
The IUPAC name of [15-[[8-[6-[hydroxy(methoxy)phosphoryl]oxyhexylamino]-8-oxooctyl]disulfanyl]-8-oxopentadecyl] methyl hydrogen phosphate (CID 160649325) is [15-[[8-[6-[hydroxy(methoxy)phosphoryl]oxyhexylamino]-8-oxooctyl]disulfanyl]-8-oxopentadecyl] methyl hydrogen phosphate.
What is the SMILES notation for [15-[[8-[6-[hydroxy(methoxy)phosphoryl]oxyhexylamino]-8-oxooctyl]disulfanyl]-8-oxopentadecyl] methyl hydrogen phosphate?
The canonical SMILES for [15-[[8-[6-[hydroxy(methoxy)phosphoryl]oxyhexylamino]-8-oxooctyl]disulfanyl]-8-oxopentadecyl] methyl hydrogen phosphate is COP(=O)(O)OCCCCCCCC(=O)CCCCCCCSSCCCCCCCC(=O)NCCCCCCOP(=O)(O)OC.
What is the InChIKey of [15-[[8-[6-[hydroxy(methoxy)phosphoryl]oxyhexylamino]-8-oxooctyl]disulfanyl]-8-oxopentadecyl] methyl hydrogen phosphate?
The InChIKey is QAANFHKPZFTUCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H63NO10P2S2/c1-39-43(35,36)41-26-18-10-3-6-14-22-30(33)23-15-7-4-12-20-28-45-46-29-21-13-5-8-16-24-31(34)32-25-17-9-11-19-27-42-44(37,38)40-2/h3-29H2,1-2H3,(H,32,34)(H,35,36)(H,37,38).
What are the key properties of [15-[[8-[6-[hydroxy(methoxy)phosphoryl]oxyhexylamino]-8-oxooctyl]disulfanyl]-8-oxopentadecyl] methyl hydrogen phosphate?
[15-[[8-[6-[hydroxy(methoxy)phosphoryl]oxyhexylamino]-8-oxooctyl]disulfanyl]-8-oxopentadecyl] methyl hydrogen phosphate has a molecular weight of 735.92 g/mol, XLogP of 9.16, 36 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [15-[[8-[6-[hydroxy(methoxy)phosphoryl]oxyhexylamino]-8-oxooctyl]disulfanyl]-8-oxopentadecyl] methyl hydrogen phosphate is sourced from PubChem (CID 160649325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).