[(4S)-13-[(5R,6R,7R,7aR)-3-oxo-6,7-bis[[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxy]-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-yl]-4-[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxytridecyl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate

C59H63F12NO14 — CID 101051355

IUPAC[(4S)-13-[(5R,6R,7R,7aR)-3-oxo-6,7-bis[[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxy]-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-yl]-4-[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxytridecyl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate
SMILESCO[C@@](C(=O)OCCC[C@H](CCCCCCCCC[C@@H]1[C@@H](OC(=O)[C@](OC)(c2ccccc2)C(F)(F)F)[C@H](OC(=O)[C@](OC)(c2ccccc2)C(F)(F)F)[C@H]2COC(=O)N12)OC(=O)[C@](OC)(c1ccccc1)C(F)(F)F)(c1ccccc1)C(F)(F)F
InChIInChI=1S/C59H63F12NO14/c1-78-52(56(60,61)62,38-25-14-10-15-26-38)47(73)82-36-24-34-42(84-48(74)53(79-2,57(63,64)65)39-27-16-11-17-28-39)33-22-8-6-5-7-9-23-35-43-45(85-49(75)54(80-3,58(66,67)68)40-29-18-12-19-30-40)46(44-37-83-51(77)72(43)44)86-50(76)55(81-4,59(69,70)71)41-31-20-13-21-32-41/h10-21,25-32,42-46H,5-9,22-24,33-37H2,1-4H3/t42-,43+,44+,45+,46+,52+,53+,54+,55+/m0/s1
InChIKeyGTTNZSNMKBHTKQ-DDNTTXAASA-N
MW1238.12 g/mol
LogP12.18
Rot. Bonds29

About [(4S)-13-[(5R,6R,7R,7aR)-3-oxo-6,7-bis[[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxy]-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-yl]-4-[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxytridecyl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate

[(4S)-13-[(5R,6R,7R,7aR)-3-oxo-6,7-bis[[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxy]-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-yl]-4-[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxytridecyl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate (PubChem CID 101051355) has the molecular formula C59H63F12NO14 and a molecular weight of 1238.12 g/mol. Its IUPAC name is [(4S)-13-[(5R,6R,7R,7aR)-3-oxo-6,7-bis[[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxy]-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-yl]-4-[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxytridecyl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate.

Molecular Properties

Compound Name[(4S)-13-[(5R,6R,7R,7aR)-3-oxo-6,7-bis[[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxy]-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-yl]-4-[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxytridecyl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate
PubChem CID101051355
Molecular FormulaC59H63F12NO14
Molecular Weight1238.12 g/mol
Exact Mass1237.41
IUPAC Name[(4S)-13-[(5R,6R,7R,7aR)-3-oxo-6,7-bis[[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxy]-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-yl]-4-[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxytridecyl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate
SMILESCO[C@@](C(=O)OCCC[C@H](CCCCCCCCC[C@@H]1[C@@H](OC(=O)[C@](OC)(c2ccccc2)C(F)(F)F)[C@H](OC(=O)[C@](OC)(c2ccccc2)C(F)(F)F)[C@H]2COC(=O)N12)OC(=O)[C@](OC)(c1ccccc1)C(F)(F)F)(c1ccccc1)C(F)(F)F
InChIInChI=1S/C59H63F12NO14/c1-78-52(56(60,61)62,38-25-14-10-15-26-38)47(73)82-36-24-34-42(84-48(74)53(79-2,57(63,64)65)39-27-16-11-17-28-39)33-22-8-6-5-7-9-23-35-43-45(85-49(75)54(80-3,58(66,67)68)40-29-18-12-19-30-40)46(44-37-83-51(77)72(43)44)86-50(76)55(81-4,59(69,70)71)41-31-20-13-21-32-41/h10-21,25-32,42-46H,5-9,22-24,33-37H2,1-4H3/t42-,43+,44+,45+,46+,52+,53+,54+,55+/m0/s1
InChIKeyGTTNZSNMKBHTKQ-DDNTTXAASA-N
XLogP12.18
TPSA171.66 Ų
H-Bond Donors
H-Bond Acceptors14
Rotatable Bonds29
Heavy Atoms86
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001238.12
LogP ≤ 512.18
H-Bond Donors ≤ 50
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'}

Analyze [(4S)-13-[(5R,6R,7R,7aR)-3-oxo-6,7-bis[[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxy]-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-yl]-4-[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxytridecyl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(4S)-13-[(5R,6R,7R,7aR)-3-oxo-6,7-bis[[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxy]-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-yl]-4-[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxytridecyl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate?
The IUPAC name of [(4S)-13-[(5R,6R,7R,7aR)-3-oxo-6,7-bis[[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxy]-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-yl]-4-[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxytridecyl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate (CID 101051355) is [(4S)-13-[(5R,6R,7R,7aR)-3-oxo-6,7-bis[[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxy]-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-yl]-4-[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxytridecyl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate.
What is the SMILES notation for [(4S)-13-[(5R,6R,7R,7aR)-3-oxo-6,7-bis[[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxy]-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-yl]-4-[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxytridecyl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate?
The canonical SMILES for [(4S)-13-[(5R,6R,7R,7aR)-3-oxo-6,7-bis[[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxy]-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-yl]-4-[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxytridecyl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate is CO[C@@](C(=O)OCCC[C@H](CCCCCCCCC[C@@H]1[C@@H](OC(=O)[C@](OC)(c2ccccc2)C(F)(F)F)[C@H](OC(=O)[C@](OC)(c2ccccc2)C(F)(F)F)[C@H]2COC(=O)N12)OC(=O)[C@](OC)(c1ccccc1)C(F)(F)F)(c1ccccc1)C(F)(F)F.
What is the InChIKey of [(4S)-13-[(5R,6R,7R,7aR)-3-oxo-6,7-bis[[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxy]-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-yl]-4-[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxytridecyl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate?
The InChIKey is GTTNZSNMKBHTKQ-DDNTTXAASA-N. The full InChI is InChI=1S/C59H63F12NO14/c1-78-52(56(60,61)62,38-25-14-10-15-26-38)47(73)82-36-24-34-42(84-48(74)53(79-2,57(63,64)65)39-27-16-11-17-28-39)33-22-8-6-5-7-9-23-35-43-45(85-49(75)54(80-3,58(66,67)68)40-29-18-12-19-30-40)46(44-37-83-51(77)72(43)44)86-50(76)55(81-4,59(69,70)71)41-31-20-13-21-32-41/h10-21,25-32,42-46H,5-9,22-24,33-37H2,1-4H3/t42-,43+,44+,45+,46+,52+,53+,54+,55+/m0/s1.
What are the key properties of [(4S)-13-[(5R,6R,7R,7aR)-3-oxo-6,7-bis[[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxy]-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-yl]-4-[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxytridecyl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate?
[(4S)-13-[(5R,6R,7R,7aR)-3-oxo-6,7-bis[[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxy]-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-yl]-4-[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxytridecyl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate has a molecular weight of 1238.12 g/mol, XLogP of 12.18, 29 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for [(4S)-13-[(5R,6R,7R,7aR)-3-oxo-6,7-bis[[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxy]-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-yl]-4-[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxytridecyl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate is sourced from PubChem (CID 101051355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).