[(4R,7R,8S,11S,12S)-8-acetyloxy-7-hydroxy-7,11-dimethyl-12-[(6S)-6-methyl-7-[(3R)-3-[(2R,3S)-3-(3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl)oxypentan-2-yl]oxiran-2-yl]hepta-2,4-dien-2-yl]-2-oxo-1-oxacyclododec-9-en-4-yl] 3,3,3-trifluoro-2-methoxy-2-phenylpropanoate

C50H62F6O12 — CID 90728045

About [(4R,7R,8S,11S,12S)-8-acetyloxy-7-hydroxy-7,11-dimethyl-12-[(6S)-6-methyl-7-[(3R)-3-[(2R,3S)-3-(3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl)oxypentan-2-yl]oxiran-2-yl]hepta-2,4-dien-2-yl]-2-oxo-1-oxacyclododec-9-en-4-yl] 3,3,3-trifluoro-2-methoxy-2-phenylpropanoate

[(4R,7R,8S,11S,12S)-8-acetyloxy-7-hydroxy-7,11-dimethyl-12-[(6S)-6-methyl-7-[(3R)-3-[(2R,3S)-3-(3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl)oxypentan-2-yl]oxiran-2-yl]hepta-2,4-dien-2-yl]-2-oxo-1-oxacyclododec-9-en-4-yl] 3,3,3-trifluoro-2-methoxy-2-phenylpropanoate (PubChem CID 90728045) has the molecular formula C50H62F6O12 and a molecular weight of 969.02 g/mol. Its IUPAC name is [(4R,7R,8S,11S,12S)-8-acetyloxy-7-hydroxy-7,11-dimethyl-12-[(6S)-6-methyl-7-[(3R)-3-[(2R,3S)-3-(3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl)oxypentan-2-yl]oxiran-2-yl]hepta-2,4-dien-2-yl]-2-oxo-1-oxacyclododec-9-en-4-yl] 3,3,3-trifluoro-2-methoxy-2-phenylpropanoate.

Molecular Properties

• Compound Name: [(4R,7R,8S,11S,12S)-8-acetyloxy-7-hydroxy-7,11-dimethyl-12-[(6S)-6-methyl-7-[(3R)-3-[(2R,3S)-3-(3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl)oxypentan-2-yl]oxiran-2-yl]hepta-2,4-dien-2-yl]-2-oxo-1-oxacyclododec-9-en-4-yl] 3,3,3-trifluoro-2-methoxy-2-phenylpropanoate
• PubChem CID: 90728045
• Molecular Formula: C50H62F6O12
• Molecular Weight: 969.02 g/mol
• Exact Mass: 968.41
• IUPAC Name: [(4R,7R,8S,11S,12S)-8-acetyloxy-7-hydroxy-7,11-dimethyl-12-[(6S)-6-methyl-7-[(3R)-3-[(2R,3S)-3-(3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl)oxypentan-2-yl]oxiran-2-yl]hepta-2,4-dien-2-yl]-2-oxo-1-oxacyclododec-9-en-4-yl] 3,3,3-trifluoro-2-methoxy-2-phenylpropanoate
• SMILES: CC[C@H](OC(=O)C(OC)(c1ccccc1)C(F)(F)F)[C@@H](C)[C@H]1OC1C[C@H](C)C=CC=C(C)[C@H]1OC(=O)C[C@H](OC(=O)C(OC)(c2ccccc2)C(F)(F)F)CC[C@@](C)(O)[C@@H](OC(C)=O)C=C[C@@H]1C
• InChI: InChI=1S/C50H62F6O12/c1-10-38(67-45(60)48(63-9,50(54,55)56)36-22-15-12-16-23-36)33(5)43-39(66-43)28-30(2)18-17-19-31(3)42-32(4)24-25-40(64-34(6)57)46(7,61)27-26-37(29-41(58)68-42)65-44(59)47(62-8,49(51,52)53)35-20-13-11-14-21-35/h11-25,30,32-33,37-40,42-43,61H,10,26-29H2,1-9H3/t30-,32+,33-,37-,38+,39?,40+,42-,43-,46-,47?,48?/m1/s1
• InChIKey: VHSKEZHAVACBHH-BPWDVDSFSA-N
• XLogP: 9.33
• TPSA: 156.42 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 17
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	969.02
LogP ≤ 5	9.33
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(4R,7R,8S,11S,12S)-8-acetyloxy-7-hydroxy-7,11-dimethyl-12-[(6S)-6-methyl-7-[(3R)-3-[(2R,3S)-3-(3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl)oxypentan-2-yl]oxiran-2-yl]hepta-2,4-dien-2-yl]-2-oxo-1-oxacyclododec-9-en-4-yl] 3,3,3-trifluoro-2-methoxy-2-phenylpropanoate?

The IUPAC name of [(4R,7R,8S,11S,12S)-8-acetyloxy-7-hydroxy-7,11-dimethyl-12-[(6S)-6-methyl-7-[(3R)-3-[(2R,3S)-3-(3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl)oxypentan-2-yl]oxiran-2-yl]hepta-2,4-dien-2-yl]-2-oxo-1-oxacyclododec-9-en-4-yl] 3,3,3-trifluoro-2-methoxy-2-phenylpropanoate (CID 90728045) is [(4R,7R,8S,11S,12S)-8-acetyloxy-7-hydroxy-7,11-dimethyl-12-[(6S)-6-methyl-7-[(3R)-3-[(2R,3S)-3-(3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl)oxypentan-2-yl]oxiran-2-yl]hepta-2,4-dien-2-yl]-2-oxo-1-oxacyclododec-9-en-4-yl] 3,3,3-trifluoro-2-methoxy-2-phenylpropanoate.

What is the SMILES notation for [(4R,7R,8S,11S,12S)-8-acetyloxy-7-hydroxy-7,11-dimethyl-12-[(6S)-6-methyl-7-[(3R)-3-[(2R,3S)-3-(3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl)oxypentan-2-yl]oxiran-2-yl]hepta-2,4-dien-2-yl]-2-oxo-1-oxacyclododec-9-en-4-yl] 3,3,3-trifluoro-2-methoxy-2-phenylpropanoate?

The canonical SMILES for [(4R,7R,8S,11S,12S)-8-acetyloxy-7-hydroxy-7,11-dimethyl-12-[(6S)-6-methyl-7-[(3R)-3-[(2R,3S)-3-(3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl)oxypentan-2-yl]oxiran-2-yl]hepta-2,4-dien-2-yl]-2-oxo-1-oxacyclododec-9-en-4-yl] 3,3,3-trifluoro-2-methoxy-2-phenylpropanoate is CC[C@H](OC(=O)C(OC)(c1ccccc1)C(F)(F)F)[C@@H](C)[C@H]1OC1C[C@H](C)C=CC=C(C)[C@H]1OC(=O)C[C@H](OC(=O)C(OC)(c2ccccc2)C(F)(F)F)CC[C@@](C)(O)[C@@H](OC(C)=O)C=C[C@@H]1C.

What is the InChIKey of [(4R,7R,8S,11S,12S)-8-acetyloxy-7-hydroxy-7,11-dimethyl-12-[(6S)-6-methyl-7-[(3R)-3-[(2R,3S)-3-(3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl)oxypentan-2-yl]oxiran-2-yl]hepta-2,4-dien-2-yl]-2-oxo-1-oxacyclododec-9-en-4-yl] 3,3,3-trifluoro-2-methoxy-2-phenylpropanoate?

The InChIKey is VHSKEZHAVACBHH-BPWDVDSFSA-N. The full InChI is InChI=1S/C50H62F6O12/c1-10-38(67-45(60)48(63-9,50(54,55)56)36-22-15-12-16-23-36)33(5)43-39(66-43)28-30(2)18-17-19-31(3)42-32(4)24-25-40(64-34(6)57)46(7,61)27-26-37(29-41(58)68-42)65-44(59)47(62-8,49(51,52)53)35-20-13-11-14-21-35/h11-25,30,32-33,37-40,42-43,61H,10,26-29H2,1-9H3/t30-,32+,33-,37-,38+,39?,40+,42-,43-,46-,47?,48?/m1/s1.

What are the key properties of [(4R,7R,8S,11S,12S)-8-acetyloxy-7-hydroxy-7,11-dimethyl-12-[(6S)-6-methyl-7-[(3R)-3-[(2R,3S)-3-(3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl)oxypentan-2-yl]oxiran-2-yl]hepta-2,4-dien-2-yl]-2-oxo-1-oxacyclododec-9-en-4-yl] 3,3,3-trifluoro-2-methoxy-2-phenylpropanoate?

[(4R,7R,8S,11S,12S)-8-acetyloxy-7-hydroxy-7,11-dimethyl-12-[(6S)-6-methyl-7-[(3R)-3-[(2R,3S)-3-(3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl)oxypentan-2-yl]oxiran-2-yl]hepta-2,4-dien-2-yl]-2-oxo-1-oxacyclododec-9-en-4-yl] 3,3,3-trifluoro-2-methoxy-2-phenylpropanoate has a molecular weight of 969.02 g/mol, XLogP of 9.33, 17 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [(4R,7R,8S,11S,12S)-8-acetyloxy-7-hydroxy-7,11-dimethyl-12-[(6S)-6-methyl-7-[(3R)-3-[(2R,3S)-3-(3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl)oxypentan-2-yl]oxiran-2-yl]hepta-2,4-dien-2-yl]-2-oxo-1-oxacyclododec-9-en-4-yl] 3,3,3-trifluoro-2-methoxy-2-phenylpropanoate is sourced from PubChem (CID 90728045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).