[(1S,3R,8R,9S,11S,12S,14S,15R,16R)-6,6-difluoro-14-hydroxy-15-[(2S,5S)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-7,7,12,16-tetramethyl-9-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl] 2-[[(2R)-2-(bromoamino)-3-sulfanylpropanoyl]amino]acetate

C35H55BrF2N2O6S — CID 164789108

About [(1S,3R,8R,9S,11S,12S,14S,15R,16R)-6,6-difluoro-14-hydroxy-15-[(2S,5S)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-7,7,12,16-tetramethyl-9-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl] 2-[[(2R)-2-(bromoamino)-3-sulfanylpropanoyl]amino]acetate

[(1S,3R,8R,9S,11S,12S,14S,15R,16R)-6,6-difluoro-14-hydroxy-15-[(2S,5S)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-7,7,12,16-tetramethyl-9-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl] 2-[[(2R)-2-(bromoamino)-3-sulfanylpropanoyl]amino]acetate (PubChem CID 164789108) has the molecular formula C35H55BrF2N2O6S and a molecular weight of 749.80 g/mol. Its IUPAC name is [(1S,3R,8R,9S,11S,12S,14S,15R,16R)-6,6-difluoro-14-hydroxy-15-[(2S,5S)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-7,7,12,16-tetramethyl-9-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl] 2-[[(2R)-2-(bromoamino)-3-sulfanylpropanoyl]amino]acetate.

Molecular Properties

• Compound Name: [(1S,3R,8R,9S,11S,12S,14S,15R,16R)-6,6-difluoro-14-hydroxy-15-[(2S,5S)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-7,7,12,16-tetramethyl-9-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl] 2-[[(2R)-2-(bromoamino)-3-sulfanylpropanoyl]amino]acetate
• PubChem CID: 164789108
• Molecular Formula: C35H55BrF2N2O6S
• Molecular Weight: 749.80 g/mol
• Exact Mass: 748.29
• IUPAC Name: [(1S,3R,8R,9S,11S,12S,14S,15R,16R)-6,6-difluoro-14-hydroxy-15-[(2S,5S)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-7,7,12,16-tetramethyl-9-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl] 2-[[(2R)-2-(bromoamino)-3-sulfanylpropanoyl]amino]acetate
• SMILES: CC(C)(O)[C@@H]1CC[C@@](C)([C@H]2[C@@H](O)C[C@@]3(C)[C@@H]4C[C@H](OC(=O)CNC(=O)[C@H](CS)NBr)[C@H]5C(C)(C)C(F)(F)CC[C@@]56C[C@@]46CC[C@]23C)O1
• InChI: InChI=1S/C35H55BrF2N2O6S/c1-28(2)26-21(45-24(42)16-39-27(43)19(17-47)40-36)14-22-31(6)15-20(41)25(32(7)9-8-23(46-32)29(3,4)44)30(31,5)10-11-33(22)18-34(26,33)12-13-35(28,37)38/h19-23,25-26,40-41,44,47H,8-18H2,1-7H3,(H,39,43)/t19-,20-,21-,22-,23-,25-,26-,30+,31-,32-,33-,34+/m0/s1
• InChIKey: AJOJQRPFILKLGF-BUKWVOMSSA-N
• XLogP: 5.58
• TPSA: 117.12 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	749.80
LogP ≤ 5	5.58
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'N-halo', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(1S,3R,8R,9S,11S,12S,14S,15R,16R)-6,6-difluoro-14-hydroxy-15-[(2S,5S)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-7,7,12,16-tetramethyl-9-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl] 2-[[(2R)-2-(bromoamino)-3-sulfanylpropanoyl]amino]acetate?

The IUPAC name of [(1S,3R,8R,9S,11S,12S,14S,15R,16R)-6,6-difluoro-14-hydroxy-15-[(2S,5S)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-7,7,12,16-tetramethyl-9-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl] 2-[[(2R)-2-(bromoamino)-3-sulfanylpropanoyl]amino]acetate (CID 164789108) is [(1S,3R,8R,9S,11S,12S,14S,15R,16R)-6,6-difluoro-14-hydroxy-15-[(2S,5S)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-7,7,12,16-tetramethyl-9-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl] 2-[[(2R)-2-(bromoamino)-3-sulfanylpropanoyl]amino]acetate.

What is the SMILES notation for [(1S,3R,8R,9S,11S,12S,14S,15R,16R)-6,6-difluoro-14-hydroxy-15-[(2S,5S)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-7,7,12,16-tetramethyl-9-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl] 2-[[(2R)-2-(bromoamino)-3-sulfanylpropanoyl]amino]acetate?

The canonical SMILES for [(1S,3R,8R,9S,11S,12S,14S,15R,16R)-6,6-difluoro-14-hydroxy-15-[(2S,5S)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-7,7,12,16-tetramethyl-9-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl] 2-[[(2R)-2-(bromoamino)-3-sulfanylpropanoyl]amino]acetate is CC(C)(O)[C@@H]1CC[C@@](C)([C@H]2[C@@H](O)C[C@@]3(C)[C@@H]4C[C@H](OC(=O)CNC(=O)[C@H](CS)NBr)[C@H]5C(C)(C)C(F)(F)CC[C@@]56C[C@@]46CC[C@]23C)O1.

What is the InChIKey of [(1S,3R,8R,9S,11S,12S,14S,15R,16R)-6,6-difluoro-14-hydroxy-15-[(2S,5S)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-7,7,12,16-tetramethyl-9-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl] 2-[[(2R)-2-(bromoamino)-3-sulfanylpropanoyl]amino]acetate?

The InChIKey is AJOJQRPFILKLGF-BUKWVOMSSA-N. The full InChI is InChI=1S/C35H55BrF2N2O6S/c1-28(2)26-21(45-24(42)16-39-27(43)19(17-47)40-36)14-22-31(6)15-20(41)25(32(7)9-8-23(46-32)29(3,4)44)30(31,5)10-11-33(22)18-34(26,33)12-13-35(28,37)38/h19-23,25-26,40-41,44,47H,8-18H2,1-7H3,(H,39,43)/t19-,20-,21-,22-,23-,25-,26-,30+,31-,32-,33-,34+/m0/s1.

What are the key properties of [(1S,3R,8R,9S,11S,12S,14S,15R,16R)-6,6-difluoro-14-hydroxy-15-[(2S,5S)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-7,7,12,16-tetramethyl-9-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl] 2-[[(2R)-2-(bromoamino)-3-sulfanylpropanoyl]amino]acetate?

[(1S,3R,8R,9S,11S,12S,14S,15R,16R)-6,6-difluoro-14-hydroxy-15-[(2S,5S)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-7,7,12,16-tetramethyl-9-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl] 2-[[(2R)-2-(bromoamino)-3-sulfanylpropanoyl]amino]acetate has a molecular weight of 749.80 g/mol, XLogP of 5.58, 8 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S,3R,8R,9S,11S,12S,14S,15R,16R)-6,6-difluoro-14-hydroxy-15-[(2S,5S)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-7,7,12,16-tetramethyl-9-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl] 2-[[(2R)-2-(bromoamino)-3-sulfanylpropanoyl]amino]acetate is sourced from PubChem (CID 164789108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).