[(2R,3S,4R,5S)-3-diphenoxyphosphoryloxy-5-[[(3R)-3-hydroxytetradecanoyl]amino]-2-[[4-(4-methylpiperazin-1-yl)-4-oxobutanoyl]oxymethyl]oxan-4-yl] 2-dodecyltetradecanoate

C67H112N3O12P — CID 139604336

IUPAC[(2R,3S,4R,5S)-3-diphenoxyphosphoryloxy-5-[[(3R)-3-hydroxytetradecanoyl]amino]-2-[[4-(4-methylpiperazin-1-yl)-4-oxobutanoyl]oxymethyl]oxan-4-yl] 2-dodecyltetradecanoate
SMILESCCCCCCCCCCCCC(CCCCCCCCCCCC)C(=O)O[C@H]1[C@H](OP(=O)(Oc2ccccc2)Oc2ccccc2)[C@@H](COC(=O)CCC(=O)N2CCN(C)CC2)OC[C@@H]1NC(=O)C[C@H](O)CCCCCCCCCCC
InChIInChI=1S/C67H112N3O12P/c1-5-8-11-14-17-20-23-25-28-33-40-56(41-34-29-26-24-21-18-15-12-9-6-2)67(75)79-65-60(68-62(72)53-57(71)42-35-30-27-22-19-16-13-10-7-3)54-77-61(55-78-64(74)48-47-63(73)70-51-49-69(4)50-52-70)66(65)82-83(76,80-58-43-36-31-37-44-58)81-59-45-38-32-39-46-59/h31-32,36-39,43-46,56-57,60-61,65-66,71H,5-30,33-35,40-42,47-55H2,1-4H3,(H,68,72)/t57-,60+,61-,65-,66-/m1/s1
InChIKeyNZIQYFMRQFKXLI-HGIYABQVSA-N
MW1182.62 g/mol
LogP15.44
Rot. Bonds48

About [(2R,3S,4R,5S)-3-diphenoxyphosphoryloxy-5-[[(3R)-3-hydroxytetradecanoyl]amino]-2-[[4-(4-methylpiperazin-1-yl)-4-oxobutanoyl]oxymethyl]oxan-4-yl] 2-dodecyltetradecanoate

[(2R,3S,4R,5S)-3-diphenoxyphosphoryloxy-5-[[(3R)-3-hydroxytetradecanoyl]amino]-2-[[4-(4-methylpiperazin-1-yl)-4-oxobutanoyl]oxymethyl]oxan-4-yl] 2-dodecyltetradecanoate (PubChem CID 139604336) has the molecular formula C67H112N3O12P and a molecular weight of 1182.62 g/mol. Its IUPAC name is [(2R,3S,4R,5S)-3-diphenoxyphosphoryloxy-5-[[(3R)-3-hydroxytetradecanoyl]amino]-2-[[4-(4-methylpiperazin-1-yl)-4-oxobutanoyl]oxymethyl]oxan-4-yl] 2-dodecyltetradecanoate.

Molecular Properties

Compound Name[(2R,3S,4R,5S)-3-diphenoxyphosphoryloxy-5-[[(3R)-3-hydroxytetradecanoyl]amino]-2-[[4-(4-methylpiperazin-1-yl)-4-oxobutanoyl]oxymethyl]oxan-4-yl] 2-dodecyltetradecanoate
PubChem CID139604336
Molecular FormulaC67H112N3O12P
Molecular Weight1182.62 g/mol
Exact Mass1181.80
IUPAC Name[(2R,3S,4R,5S)-3-diphenoxyphosphoryloxy-5-[[(3R)-3-hydroxytetradecanoyl]amino]-2-[[4-(4-methylpiperazin-1-yl)-4-oxobutanoyl]oxymethyl]oxan-4-yl] 2-dodecyltetradecanoate
SMILESCCCCCCCCCCCCC(CCCCCCCCCCCC)C(=O)O[C@H]1[C@H](OP(=O)(Oc2ccccc2)Oc2ccccc2)[C@@H](COC(=O)CCC(=O)N2CCN(C)CC2)OC[C@@H]1NC(=O)C[C@H](O)CCCCCCCCCCC
InChIInChI=1S/C67H112N3O12P/c1-5-8-11-14-17-20-23-25-28-33-40-56(41-34-29-26-24-21-18-15-12-9-6-2)67(75)79-65-60(68-62(72)53-57(71)42-35-30-27-22-19-16-13-10-7-3)54-77-61(55-78-64(74)48-47-63(73)70-51-49-69(4)50-52-70)66(65)82-83(76,80-58-43-36-31-37-44-58)81-59-45-38-32-39-46-59/h31-32,36-39,43-46,56-57,60-61,65-66,71H,5-30,33-35,40-42,47-55H2,1-4H3,(H,68,72)/t57-,60+,61-,65-,66-/m1/s1
InChIKeyNZIQYFMRQFKXLI-HGIYABQVSA-N
XLogP15.44
TPSA179.47 Ų
H-Bond Donors2
H-Bond Acceptors13
Rotatable Bonds48
Heavy Atoms83
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001182.62
LogP ≤ 515.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze [(2R,3S,4R,5S)-3-diphenoxyphosphoryloxy-5-[[(3R)-3-hydroxytetradecanoyl]amino]-2-[[4-(4-methylpiperazin-1-yl)-4-oxobutanoyl]oxymethyl]oxan-4-yl] 2-dodecyltetradecanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4R,5S)-3-diphenoxyphosphoryloxy-5-[[(3R)-3-hydroxytetradecanoyl]amino]-2-[[4-(4-methylpiperazin-1-yl)-4-oxobutanoyl]oxymethyl]oxan-4-yl] 2-dodecyltetradecanoate?
The IUPAC name of [(2R,3S,4R,5S)-3-diphenoxyphosphoryloxy-5-[[(3R)-3-hydroxytetradecanoyl]amino]-2-[[4-(4-methylpiperazin-1-yl)-4-oxobutanoyl]oxymethyl]oxan-4-yl] 2-dodecyltetradecanoate (CID 139604336) is [(2R,3S,4R,5S)-3-diphenoxyphosphoryloxy-5-[[(3R)-3-hydroxytetradecanoyl]amino]-2-[[4-(4-methylpiperazin-1-yl)-4-oxobutanoyl]oxymethyl]oxan-4-yl] 2-dodecyltetradecanoate.
What is the SMILES notation for [(2R,3S,4R,5S)-3-diphenoxyphosphoryloxy-5-[[(3R)-3-hydroxytetradecanoyl]amino]-2-[[4-(4-methylpiperazin-1-yl)-4-oxobutanoyl]oxymethyl]oxan-4-yl] 2-dodecyltetradecanoate?
The canonical SMILES for [(2R,3S,4R,5S)-3-diphenoxyphosphoryloxy-5-[[(3R)-3-hydroxytetradecanoyl]amino]-2-[[4-(4-methylpiperazin-1-yl)-4-oxobutanoyl]oxymethyl]oxan-4-yl] 2-dodecyltetradecanoate is CCCCCCCCCCCCC(CCCCCCCCCCCC)C(=O)O[C@H]1[C@H](OP(=O)(Oc2ccccc2)Oc2ccccc2)[C@@H](COC(=O)CCC(=O)N2CCN(C)CC2)OC[C@@H]1NC(=O)C[C@H](O)CCCCCCCCCCC.
What is the InChIKey of [(2R,3S,4R,5S)-3-diphenoxyphosphoryloxy-5-[[(3R)-3-hydroxytetradecanoyl]amino]-2-[[4-(4-methylpiperazin-1-yl)-4-oxobutanoyl]oxymethyl]oxan-4-yl] 2-dodecyltetradecanoate?
The InChIKey is NZIQYFMRQFKXLI-HGIYABQVSA-N. The full InChI is InChI=1S/C67H112N3O12P/c1-5-8-11-14-17-20-23-25-28-33-40-56(41-34-29-26-24-21-18-15-12-9-6-2)67(75)79-65-60(68-62(72)53-57(71)42-35-30-27-22-19-16-13-10-7-3)54-77-61(55-78-64(74)48-47-63(73)70-51-49-69(4)50-52-70)66(65)82-83(76,80-58-43-36-31-37-44-58)81-59-45-38-32-39-46-59/h31-32,36-39,43-46,56-57,60-61,65-66,71H,5-30,33-35,40-42,47-55H2,1-4H3,(H,68,72)/t57-,60+,61-,65-,66-/m1/s1.
What are the key properties of [(2R,3S,4R,5S)-3-diphenoxyphosphoryloxy-5-[[(3R)-3-hydroxytetradecanoyl]amino]-2-[[4-(4-methylpiperazin-1-yl)-4-oxobutanoyl]oxymethyl]oxan-4-yl] 2-dodecyltetradecanoate?
[(2R,3S,4R,5S)-3-diphenoxyphosphoryloxy-5-[[(3R)-3-hydroxytetradecanoyl]amino]-2-[[4-(4-methylpiperazin-1-yl)-4-oxobutanoyl]oxymethyl]oxan-4-yl] 2-dodecyltetradecanoate has a molecular weight of 1182.62 g/mol, XLogP of 15.44, 48 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,4R,5S)-3-diphenoxyphosphoryloxy-5-[[(3R)-3-hydroxytetradecanoyl]amino]-2-[[4-(4-methylpiperazin-1-yl)-4-oxobutanoyl]oxymethyl]oxan-4-yl] 2-dodecyltetradecanoate is sourced from PubChem (CID 139604336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).