[(2R,3S,4R,5R,6R)-5-[(2,2-difluoro-3-phenylmethoxycarbonyloxytetradecanoyl)amino]-3-hydroxy-2-(hydroxymethyl)-6-prop-2-enoxyoxan-4-yl] (3R)-3-tetradecanoyloxytetradecanoate

C59H99F2NO12 — CID 18664572

IUPAC[(2R,3S,4R,5R,6R)-5-[(2,2-difluoro-3-phenylmethoxycarbonyloxytetradecanoyl)amino]-3-hydroxy-2-(hydroxymethyl)-6-prop-2-enoxyoxan-4-yl] (3R)-3-tetradecanoyloxytetradecanoate
SMILESC=CCO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](OC(=O)C[C@@H](CCCCCCCCCCC)OC(=O)CCCCCCCCCCCCC)[C@H]1NC(=O)C(F)(F)C(CCCCCCCCCCC)OC(=O)OCc1ccccc1
InChIInChI=1S/C59H99F2NO12/c1-5-9-12-15-18-21-22-25-28-31-37-42-51(64)71-48(40-35-29-26-23-19-16-13-10-6-2)44-52(65)74-55-53(56(69-43-8-4)72-49(45-63)54(55)66)62-57(67)59(60,61)50(41-36-30-27-24-20-17-14-11-7-3)73-58(68)70-46-47-38-33-32-34-39-47/h8,32-34,38-39,48-50,53-56,63,66H,4-7,9-31,35-37,40-46H2,1-3H3,(H,62,67)/t48-,49-,50?,53-,54-,55-,56-/m1/s1
InChIKeySSHKATAOKSXFGI-IRYJCIKMSA-N
MW1052.43 g/mol
LogP13.87
Rot. Bonds46

About [(2R,3S,4R,5R,6R)-5-[(2,2-difluoro-3-phenylmethoxycarbonyloxytetradecanoyl)amino]-3-hydroxy-2-(hydroxymethyl)-6-prop-2-enoxyoxan-4-yl] (3R)-3-tetradecanoyloxytetradecanoate

[(2R,3S,4R,5R,6R)-5-[(2,2-difluoro-3-phenylmethoxycarbonyloxytetradecanoyl)amino]-3-hydroxy-2-(hydroxymethyl)-6-prop-2-enoxyoxan-4-yl] (3R)-3-tetradecanoyloxytetradecanoate (PubChem CID 18664572) has the molecular formula C59H99F2NO12 and a molecular weight of 1052.43 g/mol. Its IUPAC name is [(2R,3S,4R,5R,6R)-5-[(2,2-difluoro-3-phenylmethoxycarbonyloxytetradecanoyl)amino]-3-hydroxy-2-(hydroxymethyl)-6-prop-2-enoxyoxan-4-yl] (3R)-3-tetradecanoyloxytetradecanoate.

Molecular Properties

Compound Name[(2R,3S,4R,5R,6R)-5-[(2,2-difluoro-3-phenylmethoxycarbonyloxytetradecanoyl)amino]-3-hydroxy-2-(hydroxymethyl)-6-prop-2-enoxyoxan-4-yl] (3R)-3-tetradecanoyloxytetradecanoate
PubChem CID18664572
Molecular FormulaC59H99F2NO12
Molecular Weight1052.43 g/mol
Exact Mass1051.71
IUPAC Name[(2R,3S,4R,5R,6R)-5-[(2,2-difluoro-3-phenylmethoxycarbonyloxytetradecanoyl)amino]-3-hydroxy-2-(hydroxymethyl)-6-prop-2-enoxyoxan-4-yl] (3R)-3-tetradecanoyloxytetradecanoate
SMILESC=CCO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](OC(=O)C[C@@H](CCCCCCCCCCC)OC(=O)CCCCCCCCCCCCC)[C@H]1NC(=O)C(F)(F)C(CCCCCCCCCCC)OC(=O)OCc1ccccc1
InChIInChI=1S/C59H99F2NO12/c1-5-9-12-15-18-21-22-25-28-31-37-42-51(64)71-48(40-35-29-26-23-19-16-13-10-6-2)44-52(65)74-55-53(56(69-43-8-4)72-49(45-63)54(55)66)62-57(67)59(60,61)50(41-36-30-27-24-20-17-14-11-7-3)73-58(68)70-46-47-38-33-32-34-39-47/h8,32-34,38-39,48-50,53-56,63,66H,4-7,9-31,35-37,40-46H2,1-3H3,(H,62,67)/t48-,49-,50?,53-,54-,55-,56-/m1/s1
InChIKeySSHKATAOKSXFGI-IRYJCIKMSA-N
XLogP13.87
TPSA176.15 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds46
Heavy Atoms74
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001052.43
LogP ≤ 513.87
H-Bond Donors ≤ 53
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'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze [(2R,3S,4R,5R,6R)-5-[(2,2-difluoro-3-phenylmethoxycarbonyloxytetradecanoyl)amino]-3-hydroxy-2-(hydroxymethyl)-6-prop-2-enoxyoxan-4-yl] (3R)-3-tetradecanoyloxytetradecanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4R,5R,6R)-5-[(2,2-difluoro-3-phenylmethoxycarbonyloxytetradecanoyl)amino]-3-hydroxy-2-(hydroxymethyl)-6-prop-2-enoxyoxan-4-yl] (3R)-3-tetradecanoyloxytetradecanoate?
The IUPAC name of [(2R,3S,4R,5R,6R)-5-[(2,2-difluoro-3-phenylmethoxycarbonyloxytetradecanoyl)amino]-3-hydroxy-2-(hydroxymethyl)-6-prop-2-enoxyoxan-4-yl] (3R)-3-tetradecanoyloxytetradecanoate (CID 18664572) is [(2R,3S,4R,5R,6R)-5-[(2,2-difluoro-3-phenylmethoxycarbonyloxytetradecanoyl)amino]-3-hydroxy-2-(hydroxymethyl)-6-prop-2-enoxyoxan-4-yl] (3R)-3-tetradecanoyloxytetradecanoate.
What is the SMILES notation for [(2R,3S,4R,5R,6R)-5-[(2,2-difluoro-3-phenylmethoxycarbonyloxytetradecanoyl)amino]-3-hydroxy-2-(hydroxymethyl)-6-prop-2-enoxyoxan-4-yl] (3R)-3-tetradecanoyloxytetradecanoate?
The canonical SMILES for [(2R,3S,4R,5R,6R)-5-[(2,2-difluoro-3-phenylmethoxycarbonyloxytetradecanoyl)amino]-3-hydroxy-2-(hydroxymethyl)-6-prop-2-enoxyoxan-4-yl] (3R)-3-tetradecanoyloxytetradecanoate is C=CCO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](OC(=O)C[C@@H](CCCCCCCCCCC)OC(=O)CCCCCCCCCCCCC)[C@H]1NC(=O)C(F)(F)C(CCCCCCCCCCC)OC(=O)OCc1ccccc1.
What is the InChIKey of [(2R,3S,4R,5R,6R)-5-[(2,2-difluoro-3-phenylmethoxycarbonyloxytetradecanoyl)amino]-3-hydroxy-2-(hydroxymethyl)-6-prop-2-enoxyoxan-4-yl] (3R)-3-tetradecanoyloxytetradecanoate?
The InChIKey is SSHKATAOKSXFGI-IRYJCIKMSA-N. The full InChI is InChI=1S/C59H99F2NO12/c1-5-9-12-15-18-21-22-25-28-31-37-42-51(64)71-48(40-35-29-26-23-19-16-13-10-6-2)44-52(65)74-55-53(56(69-43-8-4)72-49(45-63)54(55)66)62-57(67)59(60,61)50(41-36-30-27-24-20-17-14-11-7-3)73-58(68)70-46-47-38-33-32-34-39-47/h8,32-34,38-39,48-50,53-56,63,66H,4-7,9-31,35-37,40-46H2,1-3H3,(H,62,67)/t48-,49-,50?,53-,54-,55-,56-/m1/s1.
What are the key properties of [(2R,3S,4R,5R,6R)-5-[(2,2-difluoro-3-phenylmethoxycarbonyloxytetradecanoyl)amino]-3-hydroxy-2-(hydroxymethyl)-6-prop-2-enoxyoxan-4-yl] (3R)-3-tetradecanoyloxytetradecanoate?
[(2R,3S,4R,5R,6R)-5-[(2,2-difluoro-3-phenylmethoxycarbonyloxytetradecanoyl)amino]-3-hydroxy-2-(hydroxymethyl)-6-prop-2-enoxyoxan-4-yl] (3R)-3-tetradecanoyloxytetradecanoate has a molecular weight of 1052.43 g/mol, XLogP of 13.87, 46 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,4R,5R,6R)-5-[(2,2-difluoro-3-phenylmethoxycarbonyloxytetradecanoyl)amino]-3-hydroxy-2-(hydroxymethyl)-6-prop-2-enoxyoxan-4-yl] (3R)-3-tetradecanoyloxytetradecanoate is sourced from PubChem (CID 18664572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).