[(3R,4S,5S,6S)-5-hydroxy-6-[[(1S,3R,6S,8R,12R,15R,16R,18S)-18-hydroxy-15-[(2R,5R)-6-hydroxy-6-methyl-4-oxo-5-[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxyheptan-2-yl]-7,7,12,16-tetramethyl-14-oxo-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadec-10-enyl]oxy]-4-[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxyoxan-3-yl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate

C65H75F9O16 — CID 101079528

About [(3R,4S,5S,6S)-5-hydroxy-6-[[(1S,3R,6S,8R,12R,15R,16R,18S)-18-hydroxy-15-[(2R,5R)-6-hydroxy-6-methyl-4-oxo-5-[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxyheptan-2-yl]-7,7,12,16-tetramethyl-14-oxo-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadec-10-enyl]oxy]-4-[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxyoxan-3-yl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate

[(3R,4S,5S,6S)-5-hydroxy-6-[[(1S,3R,6S,8R,12R,15R,16R,18S)-18-hydroxy-15-[(2R,5R)-6-hydroxy-6-methyl-4-oxo-5-[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxyheptan-2-yl]-7,7,12,16-tetramethyl-14-oxo-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadec-10-enyl]oxy]-4-[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxyoxan-3-yl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate (PubChem CID 101079528) has the molecular formula C65H75F9O16 and a molecular weight of 1283.28 g/mol. Its IUPAC name is [(3R,4S,5S,6S)-5-hydroxy-6-[[(1S,3R,6S,8R,12R,15R,16R,18S)-18-hydroxy-15-[(2R,5R)-6-hydroxy-6-methyl-4-oxo-5-[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxyheptan-2-yl]-7,7,12,16-tetramethyl-14-oxo-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadec-10-enyl]oxy]-4-[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxyoxan-3-yl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate.

Molecular Properties

• Compound Name: [(3R,4S,5S,6S)-5-hydroxy-6-[[(1S,3R,6S,8R,12R,15R,16R,18S)-18-hydroxy-15-[(2R,5R)-6-hydroxy-6-methyl-4-oxo-5-[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxyheptan-2-yl]-7,7,12,16-tetramethyl-14-oxo-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadec-10-enyl]oxy]-4-[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxyoxan-3-yl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate
• PubChem CID: 101079528
• Molecular Formula: C65H75F9O16
• Molecular Weight: 1283.28 g/mol
• Exact Mass: 1282.49
• IUPAC Name: [(3R,4S,5S,6S)-5-hydroxy-6-[[(1S,3R,6S,8R,12R,15R,16R,18S)-18-hydroxy-15-[(2R,5R)-6-hydroxy-6-methyl-4-oxo-5-[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxyheptan-2-yl]-7,7,12,16-tetramethyl-14-oxo-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadec-10-enyl]oxy]-4-[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxyoxan-3-yl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate
• SMILES: CO[C@@](C(=O)O[C@H]1[C@H](O)[C@H](O[C@H]2CC[C@]34C[C@@]35C(=CC[C@H]4C2(C)C)[C@]2(C)CC(=O)[C@H]([C@H](C)CC(=O)[C@H](OC(=O)[C@](OC)(c3ccccc3)C(F)(F)F)C(C)(C)O)[C@@]2(C)C[C@@H]5O)OC[C@H]1OC(=O)[C@](OC)(c1ccccc1)C(F)(F)F)(c1ccccc1)C(F)(F)F
• InChI: InChI=1S/C65H75F9O16/c1-35(30-39(75)49(55(4,5)82)90-53(81)62(85-10,65(72,73)74)38-24-18-13-19-25-38)46-40(76)31-56(6)43-27-26-42-54(2,3)45(28-29-58(42)34-59(43,58)44(77)32-57(46,56)7)88-50-47(78)48(89-52(80)61(84-9,64(69,70)71)37-22-16-12-17-23-37)41(33-86-50)87-51(79)60(83-8,63(66,67)68)36-20-14-11-15-21-36/h11-25,27,35,41-42,44-50,77-78,82H,26,28-34H2,1-10H3/t35-,41-,42+,44+,45+,46+,47+,48-,49+,50+,56+,57-,58-,59+,60-,61-,62-/m1/s1
• InChIKey: VEBDJUQYNIDVTB-ZGHFKAIZSA-N
• XLogP: 10.01
• TPSA: 219.88 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 16
• Rotatable Bonds: 19
• Heavy Atoms: 90
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1283.28
LogP ≤ 5	10.01
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(3R,4S,5S,6S)-5-hydroxy-6-[[(1S,3R,6S,8R,12R,15R,16R,18S)-18-hydroxy-15-[(2R,5R)-6-hydroxy-6-methyl-4-oxo-5-[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxyheptan-2-yl]-7,7,12,16-tetramethyl-14-oxo-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadec-10-enyl]oxy]-4-[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxyoxan-3-yl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate?

The IUPAC name of [(3R,4S,5S,6S)-5-hydroxy-6-[[(1S,3R,6S,8R,12R,15R,16R,18S)-18-hydroxy-15-[(2R,5R)-6-hydroxy-6-methyl-4-oxo-5-[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxyheptan-2-yl]-7,7,12,16-tetramethyl-14-oxo-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadec-10-enyl]oxy]-4-[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxyoxan-3-yl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate (CID 101079528) is [(3R,4S,5S,6S)-5-hydroxy-6-[[(1S,3R,6S,8R,12R,15R,16R,18S)-18-hydroxy-15-[(2R,5R)-6-hydroxy-6-methyl-4-oxo-5-[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxyheptan-2-yl]-7,7,12,16-tetramethyl-14-oxo-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadec-10-enyl]oxy]-4-[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxyoxan-3-yl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate.

What is the SMILES notation for [(3R,4S,5S,6S)-5-hydroxy-6-[[(1S,3R,6S,8R,12R,15R,16R,18S)-18-hydroxy-15-[(2R,5R)-6-hydroxy-6-methyl-4-oxo-5-[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxyheptan-2-yl]-7,7,12,16-tetramethyl-14-oxo-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadec-10-enyl]oxy]-4-[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxyoxan-3-yl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate?

The canonical SMILES for [(3R,4S,5S,6S)-5-hydroxy-6-[[(1S,3R,6S,8R,12R,15R,16R,18S)-18-hydroxy-15-[(2R,5R)-6-hydroxy-6-methyl-4-oxo-5-[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxyheptan-2-yl]-7,7,12,16-tetramethyl-14-oxo-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadec-10-enyl]oxy]-4-[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxyoxan-3-yl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate is CO[C@@](C(=O)O[C@H]1[C@H](O)[C@H](O[C@H]2CC[C@]34C[C@@]35C(=CC[C@H]4C2(C)C)[C@]2(C)CC(=O)[C@H]([C@H](C)CC(=O)[C@H](OC(=O)[C@](OC)(c3ccccc3)C(F)(F)F)C(C)(C)O)[C@@]2(C)C[C@@H]5O)OC[C@H]1OC(=O)[C@](OC)(c1ccccc1)C(F)(F)F)(c1ccccc1)C(F)(F)F.

What is the InChIKey of [(3R,4S,5S,6S)-5-hydroxy-6-[[(1S,3R,6S,8R,12R,15R,16R,18S)-18-hydroxy-15-[(2R,5R)-6-hydroxy-6-methyl-4-oxo-5-[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxyheptan-2-yl]-7,7,12,16-tetramethyl-14-oxo-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadec-10-enyl]oxy]-4-[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxyoxan-3-yl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate?

The InChIKey is VEBDJUQYNIDVTB-ZGHFKAIZSA-N. The full InChI is InChI=1S/C65H75F9O16/c1-35(30-39(75)49(55(4,5)82)90-53(81)62(85-10,65(72,73)74)38-24-18-13-19-25-38)46-40(76)31-56(6)43-27-26-42-54(2,3)45(28-29-58(42)34-59(43,58)44(77)32-57(46,56)7)88-50-47(78)48(89-52(80)61(84-9,64(69,70)71)37-22-16-12-17-23-37)41(33-86-50)87-51(79)60(83-8,63(66,67)68)36-20-14-11-15-21-36/h11-25,27,35,41-42,44-50,77-78,82H,26,28-34H2,1-10H3/t35-,41-,42+,44+,45+,46+,47+,48-,49+,50+,56+,57-,58-,59+,60-,61-,62-/m1/s1.

What are the key properties of [(3R,4S,5S,6S)-5-hydroxy-6-[[(1S,3R,6S,8R,12R,15R,16R,18S)-18-hydroxy-15-[(2R,5R)-6-hydroxy-6-methyl-4-oxo-5-[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxyheptan-2-yl]-7,7,12,16-tetramethyl-14-oxo-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadec-10-enyl]oxy]-4-[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxyoxan-3-yl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate?

[(3R,4S,5S,6S)-5-hydroxy-6-[[(1S,3R,6S,8R,12R,15R,16R,18S)-18-hydroxy-15-[(2R,5R)-6-hydroxy-6-methyl-4-oxo-5-[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxyheptan-2-yl]-7,7,12,16-tetramethyl-14-oxo-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadec-10-enyl]oxy]-4-[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxyoxan-3-yl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate has a molecular weight of 1283.28 g/mol, XLogP of 10.01, 19 rotatable bonds, 3 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for [(3R,4S,5S,6S)-5-hydroxy-6-[[(1S,3R,6S,8R,12R,15R,16R,18S)-18-hydroxy-15-[(2R,5R)-6-hydroxy-6-methyl-4-oxo-5-[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxyheptan-2-yl]-7,7,12,16-tetramethyl-14-oxo-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadec-10-enyl]oxy]-4-[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxyoxan-3-yl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate is sourced from PubChem (CID 101079528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).