[(2R,3R,4S,5R,6R)-6-[5-(phenylmethoxycarbonylamino)pentoxy]-3,4,5-tri(undecanoyloxy)oxan-2-yl]methyl undecanoate

C63H109NO12 — CID 54367845

IUPAC[(2R,3R,4S,5R,6R)-6-[5-(phenylmethoxycarbonylamino)pentoxy]-3,4,5-tri(undecanoyloxy)oxan-2-yl]methyl undecanoate
SMILESCCCCCCCCCCC(=O)OC[C@H]1O[C@@H](OCCCCCNC(=O)OCc2ccccc2)[C@H](OC(=O)CCCCCCCCCC)[C@@H](OC(=O)CCCCCCCCCC)[C@@H]1OC(=O)CCCCCCCCCC
InChIInChI=1S/C63H109NO12/c1-5-9-13-17-21-25-29-37-45-55(65)71-52-54-59(74-56(66)46-38-30-26-22-18-14-10-6-2)60(75-57(67)47-39-31-27-23-19-15-11-7-3)61(76-58(68)48-40-32-28-24-20-16-12-8-4)62(73-54)70-50-42-34-41-49-64-63(69)72-51-53-43-35-33-36-44-53/h33,35-36,43-44,54,59-62H,5-32,34,37-42,45-52H2,1-4H3,(H,64,69)/t54-,59-,60+,61-,62-/m1/s1
InChIKeyURAKTJAOQPGZTH-AUIAGIPASA-N
MW1072.56 g/mol
LogP16.23
Rot. Bonds50

About [(2R,3R,4S,5R,6R)-6-[5-(phenylmethoxycarbonylamino)pentoxy]-3,4,5-tri(undecanoyloxy)oxan-2-yl]methyl undecanoate

[(2R,3R,4S,5R,6R)-6-[5-(phenylmethoxycarbonylamino)pentoxy]-3,4,5-tri(undecanoyloxy)oxan-2-yl]methyl undecanoate (PubChem CID 54367845) has the molecular formula C63H109NO12 and a molecular weight of 1072.56 g/mol. Its IUPAC name is [(2R,3R,4S,5R,6R)-6-[5-(phenylmethoxycarbonylamino)pentoxy]-3,4,5-tri(undecanoyloxy)oxan-2-yl]methyl undecanoate.

Molecular Properties

Compound Name[(2R,3R,4S,5R,6R)-6-[5-(phenylmethoxycarbonylamino)pentoxy]-3,4,5-tri(undecanoyloxy)oxan-2-yl]methyl undecanoate
PubChem CID54367845
Molecular FormulaC63H109NO12
Molecular Weight1072.56 g/mol
Exact Mass1071.79
IUPAC Name[(2R,3R,4S,5R,6R)-6-[5-(phenylmethoxycarbonylamino)pentoxy]-3,4,5-tri(undecanoyloxy)oxan-2-yl]methyl undecanoate
SMILESCCCCCCCCCCC(=O)OC[C@H]1O[C@@H](OCCCCCNC(=O)OCc2ccccc2)[C@H](OC(=O)CCCCCCCCCC)[C@@H](OC(=O)CCCCCCCCCC)[C@@H]1OC(=O)CCCCCCCCCC
InChIInChI=1S/C63H109NO12/c1-5-9-13-17-21-25-29-37-45-55(65)71-52-54-59(74-56(66)46-38-30-26-22-18-14-10-6-2)60(75-57(67)47-39-31-27-23-19-15-11-7-3)61(76-58(68)48-40-32-28-24-20-16-12-8-4)62(73-54)70-50-42-34-41-49-64-63(69)72-51-53-43-35-33-36-44-53/h33,35-36,43-44,54,59-62H,5-32,34,37-42,45-52H2,1-4H3,(H,64,69)/t54-,59-,60+,61-,62-/m1/s1
InChIKeyURAKTJAOQPGZTH-AUIAGIPASA-N
XLogP16.23
TPSA161.99 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds50
Heavy Atoms76
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001072.56
LogP ≤ 516.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4S,5R,6R)-6-[5-(phenylmethoxycarbonylamino)pentoxy]-3,4,5-tri(undecanoyloxy)oxan-2-yl]methyl undecanoate?
The IUPAC name of [(2R,3R,4S,5R,6R)-6-[5-(phenylmethoxycarbonylamino)pentoxy]-3,4,5-tri(undecanoyloxy)oxan-2-yl]methyl undecanoate (CID 54367845) is [(2R,3R,4S,5R,6R)-6-[5-(phenylmethoxycarbonylamino)pentoxy]-3,4,5-tri(undecanoyloxy)oxan-2-yl]methyl undecanoate.
What is the SMILES notation for [(2R,3R,4S,5R,6R)-6-[5-(phenylmethoxycarbonylamino)pentoxy]-3,4,5-tri(undecanoyloxy)oxan-2-yl]methyl undecanoate?
The canonical SMILES for [(2R,3R,4S,5R,6R)-6-[5-(phenylmethoxycarbonylamino)pentoxy]-3,4,5-tri(undecanoyloxy)oxan-2-yl]methyl undecanoate is CCCCCCCCCCC(=O)OC[C@H]1O[C@@H](OCCCCCNC(=O)OCc2ccccc2)[C@H](OC(=O)CCCCCCCCCC)[C@@H](OC(=O)CCCCCCCCCC)[C@@H]1OC(=O)CCCCCCCCCC.
What is the InChIKey of [(2R,3R,4S,5R,6R)-6-[5-(phenylmethoxycarbonylamino)pentoxy]-3,4,5-tri(undecanoyloxy)oxan-2-yl]methyl undecanoate?
The InChIKey is URAKTJAOQPGZTH-AUIAGIPASA-N. The full InChI is InChI=1S/C63H109NO12/c1-5-9-13-17-21-25-29-37-45-55(65)71-52-54-59(74-56(66)46-38-30-26-22-18-14-10-6-2)60(75-57(67)47-39-31-27-23-19-15-11-7-3)61(76-58(68)48-40-32-28-24-20-16-12-8-4)62(73-54)70-50-42-34-41-49-64-63(69)72-51-53-43-35-33-36-44-53/h33,35-36,43-44,54,59-62H,5-32,34,37-42,45-52H2,1-4H3,(H,64,69)/t54-,59-,60+,61-,62-/m1/s1.
What are the key properties of [(2R,3R,4S,5R,6R)-6-[5-(phenylmethoxycarbonylamino)pentoxy]-3,4,5-tri(undecanoyloxy)oxan-2-yl]methyl undecanoate?
[(2R,3R,4S,5R,6R)-6-[5-(phenylmethoxycarbonylamino)pentoxy]-3,4,5-tri(undecanoyloxy)oxan-2-yl]methyl undecanoate has a molecular weight of 1072.56 g/mol, XLogP of 16.23, 50 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4S,5R,6R)-6-[5-(phenylmethoxycarbonylamino)pentoxy]-3,4,5-tri(undecanoyloxy)oxan-2-yl]methyl undecanoate is sourced from PubChem (CID 54367845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).