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

C67H105F2NO14 — CID 18664582

IUPAC[(2R,3S,4R,5R,6R)-5-[(2,2-difluoro-3-phenylmethoxycarbonyloxytetradecanoyl)amino]-3-hydroxy-2-(phenylmethoxycarbonyloxymethyl)-6-prop-2-enoxyoxan-4-yl] (3R)-3-tetradecanoyloxytetradecanoate
SMILESC=CCO[C@@H]1O[C@H](COC(=O)OCc2ccccc2)[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/C67H105F2NO14/c1-5-9-12-15-18-21-22-25-28-31-40-47-58(71)81-55(45-38-29-26-23-19-16-13-10-6-2)49-59(72)84-62-60(63(77-48-8-4)82-56(61(62)73)52-80-65(75)78-50-53-41-34-32-35-42-53)70-64(74)67(68,69)57(46-39-30-27-24-20-17-14-11-7-3)83-66(76)79-51-54-43-36-33-37-44-54/h8,32-37,41-44,55-57,60-63,73H,4-7,9-31,38-40,45-52H2,1-3H3,(H,70,74)/t55-,56-,57?,60-,61-,62-,63-/m1/s1
InChIKeyFBJYEOILNYXOJB-UDLHISDGSA-N
MW1186.57 g/mol
LogP16.23
Rot. Bonds49

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

[(2R,3S,4R,5R,6R)-5-[(2,2-difluoro-3-phenylmethoxycarbonyloxytetradecanoyl)amino]-3-hydroxy-2-(phenylmethoxycarbonyloxymethyl)-6-prop-2-enoxyoxan-4-yl] (3R)-3-tetradecanoyloxytetradecanoate (PubChem CID 18664582) has the molecular formula C67H105F2NO14 and a molecular weight of 1186.57 g/mol. Its IUPAC name is [(2R,3S,4R,5R,6R)-5-[(2,2-difluoro-3-phenylmethoxycarbonyloxytetradecanoyl)amino]-3-hydroxy-2-(phenylmethoxycarbonyloxymethyl)-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-(phenylmethoxycarbonyloxymethyl)-6-prop-2-enoxyoxan-4-yl] (3R)-3-tetradecanoyloxytetradecanoate
PubChem CID18664582
Molecular FormulaC67H105F2NO14
Molecular Weight1186.57 g/mol
Exact Mass1185.75
IUPAC Name[(2R,3S,4R,5R,6R)-5-[(2,2-difluoro-3-phenylmethoxycarbonyloxytetradecanoyl)amino]-3-hydroxy-2-(phenylmethoxycarbonyloxymethyl)-6-prop-2-enoxyoxan-4-yl] (3R)-3-tetradecanoyloxytetradecanoate
SMILESC=CCO[C@@H]1O[C@H](COC(=O)OCc2ccccc2)[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/C67H105F2NO14/c1-5-9-12-15-18-21-22-25-28-31-40-47-58(71)81-55(45-38-29-26-23-19-16-13-10-6-2)49-59(72)84-62-60(63(77-48-8-4)82-56(61(62)73)52-80-65(75)78-50-53-41-34-32-35-42-53)70-64(74)67(68,69)57(46-39-30-27-24-20-17-14-11-7-3)83-66(76)79-51-54-43-36-33-37-44-54/h8,32-37,41-44,55-57,60-63,73H,4-7,9-31,38-40,45-52H2,1-3H3,(H,70,74)/t55-,56-,57?,60-,61-,62-,63-/m1/s1
InChIKeyFBJYEOILNYXOJB-UDLHISDGSA-N
XLogP16.23
TPSA191.45 Ų
H-Bond Donors2
H-Bond Acceptors14
Rotatable Bonds49
Heavy Atoms84
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001186.57
LogP ≤ 516.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1014

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-(phenylmethoxycarbonyloxymethyl)-6-prop-2-enoxyoxan-4-yl] (3R)-3-tetradecanoyloxytetradecanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4R,5R,6R)-5-[(2,2-difluoro-3-phenylmethoxycarbonyloxytetradecanoyl)amino]-3-hydroxy-2-(phenylmethoxycarbonyloxymethyl)-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-(phenylmethoxycarbonyloxymethyl)-6-prop-2-enoxyoxan-4-yl] (3R)-3-tetradecanoyloxytetradecanoate (CID 18664582) is [(2R,3S,4R,5R,6R)-5-[(2,2-difluoro-3-phenylmethoxycarbonyloxytetradecanoyl)amino]-3-hydroxy-2-(phenylmethoxycarbonyloxymethyl)-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-(phenylmethoxycarbonyloxymethyl)-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-(phenylmethoxycarbonyloxymethyl)-6-prop-2-enoxyoxan-4-yl] (3R)-3-tetradecanoyloxytetradecanoate is C=CCO[C@@H]1O[C@H](COC(=O)OCc2ccccc2)[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-(phenylmethoxycarbonyloxymethyl)-6-prop-2-enoxyoxan-4-yl] (3R)-3-tetradecanoyloxytetradecanoate?
The InChIKey is FBJYEOILNYXOJB-UDLHISDGSA-N. The full InChI is InChI=1S/C67H105F2NO14/c1-5-9-12-15-18-21-22-25-28-31-40-47-58(71)81-55(45-38-29-26-23-19-16-13-10-6-2)49-59(72)84-62-60(63(77-48-8-4)82-56(61(62)73)52-80-65(75)78-50-53-41-34-32-35-42-53)70-64(74)67(68,69)57(46-39-30-27-24-20-17-14-11-7-3)83-66(76)79-51-54-43-36-33-37-44-54/h8,32-37,41-44,55-57,60-63,73H,4-7,9-31,38-40,45-52H2,1-3H3,(H,70,74)/t55-,56-,57?,60-,61-,62-,63-/m1/s1.
What are the key properties of [(2R,3S,4R,5R,6R)-5-[(2,2-difluoro-3-phenylmethoxycarbonyloxytetradecanoyl)amino]-3-hydroxy-2-(phenylmethoxycarbonyloxymethyl)-6-prop-2-enoxyoxan-4-yl] (3R)-3-tetradecanoyloxytetradecanoate?
[(2R,3S,4R,5R,6R)-5-[(2,2-difluoro-3-phenylmethoxycarbonyloxytetradecanoyl)amino]-3-hydroxy-2-(phenylmethoxycarbonyloxymethyl)-6-prop-2-enoxyoxan-4-yl] (3R)-3-tetradecanoyloxytetradecanoate has a molecular weight of 1186.57 g/mol, XLogP of 16.23, 49 rotatable bonds, 2 hydrogen bond donors, and 14 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-(phenylmethoxycarbonyloxymethyl)-6-prop-2-enoxyoxan-4-yl] (3R)-3-tetradecanoyloxytetradecanoate is sourced from PubChem (CID 18664582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).