[(2S)-2-[[(1S,2R,6S,7S,9S,11S,12S,15R,16R)-6-hydroxy-2,16-dimethyl-3-oxo-4-(5-propan-2-yloxypyrazin-2-yl)-15-pentacyclo[9.7.0.02,7.07,9.012,16]octadec-4-enyl]methyl]-4-methyl-6-oxo-2,3-dihydropyran-5-yl]methyl methanesulfonate

C36H48N2O8S — CID 176969896

About [(2S)-2-[[(1S,2R,6S,7S,9S,11S,12S,15R,16R)-6-hydroxy-2,16-dimethyl-3-oxo-4-(5-propan-2-yloxypyrazin-2-yl)-15-pentacyclo[9.7.0.02,7.07,9.012,16]octadec-4-enyl]methyl]-4-methyl-6-oxo-2,3-dihydropyran-5-yl]methyl methanesulfonate

[(2S)-2-[[(1S,2R,6S,7S,9S,11S,12S,15R,16R)-6-hydroxy-2,16-dimethyl-3-oxo-4-(5-propan-2-yloxypyrazin-2-yl)-15-pentacyclo[9.7.0.02,7.07,9.012,16]octadec-4-enyl]methyl]-4-methyl-6-oxo-2,3-dihydropyran-5-yl]methyl methanesulfonate (PubChem CID 176969896) has the molecular formula C36H48N2O8S and a molecular weight of 668.85 g/mol. Its IUPAC name is [(2S)-2-[[(1S,2R,6S,7S,9S,11S,12S,15R,16R)-6-hydroxy-2,16-dimethyl-3-oxo-4-(5-propan-2-yloxypyrazin-2-yl)-15-pentacyclo[9.7.0.02,7.07,9.012,16]octadec-4-enyl]methyl]-4-methyl-6-oxo-2,3-dihydropyran-5-yl]methyl methanesulfonate.

Molecular Properties

• Compound Name: [(2S)-2-[[(1S,2R,6S,7S,9S,11S,12S,15R,16R)-6-hydroxy-2,16-dimethyl-3-oxo-4-(5-propan-2-yloxypyrazin-2-yl)-15-pentacyclo[9.7.0.02,7.07,9.012,16]octadec-4-enyl]methyl]-4-methyl-6-oxo-2,3-dihydropyran-5-yl]methyl methanesulfonate
• PubChem CID: 176969896
• Molecular Formula: C36H48N2O8S
• Molecular Weight: 668.85 g/mol
• Exact Mass: 668.31
• IUPAC Name: [(2S)-2-[[(1S,2R,6S,7S,9S,11S,12S,15R,16R)-6-hydroxy-2,16-dimethyl-3-oxo-4-(5-propan-2-yloxypyrazin-2-yl)-15-pentacyclo[9.7.0.02,7.07,9.012,16]octadec-4-enyl]methyl]-4-methyl-6-oxo-2,3-dihydropyran-5-yl]methyl methanesulfonate
• SMILES: CC1=C(COS(C)(=O)=O)C(=O)O[C@@H](C[C@H]2CC[C@H]3[C@@H]4C[C@H]5C[C@]56[C@@H](O)C=C(c5cnc(OC(C)C)cn5)C(=O)[C@]6(C)[C@H]4CC[C@]23C)C1
• InChI: InChI=1S/C36H48N2O8S/c1-19(2)45-31-17-37-29(16-38-31)25-14-30(39)36-15-22(36)13-24-27-8-7-21(34(27,4)10-9-28(24)35(36,5)32(25)40)12-23-11-20(3)26(33(41)46-23)18-44-47(6,42)43/h14,16-17,19,21-24,27-28,30,39H,7-13,15,18H2,1-6H3/t21-,22+,23-,24+,27+,28+,30+,34-,35+,36-/m1/s1
• InChIKey: ASXBPEMJHZCLQC-ALMZQIDYSA-N
• XLogP: 5.06
• TPSA: 141.98 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	668.85
LogP ≤ 5	5.06
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2S)-2-[[(1S,2R,6S,7S,9S,11S,12S,15R,16R)-6-hydroxy-2,16-dimethyl-3-oxo-4-(5-propan-2-yloxypyrazin-2-yl)-15-pentacyclo[9.7.0.02,7.07,9.012,16]octadec-4-enyl]methyl]-4-methyl-6-oxo-2,3-dihydropyran-5-yl]methyl methanesulfonate?

The IUPAC name of [(2S)-2-[[(1S,2R,6S,7S,9S,11S,12S,15R,16R)-6-hydroxy-2,16-dimethyl-3-oxo-4-(5-propan-2-yloxypyrazin-2-yl)-15-pentacyclo[9.7.0.02,7.07,9.012,16]octadec-4-enyl]methyl]-4-methyl-6-oxo-2,3-dihydropyran-5-yl]methyl methanesulfonate (CID 176969896) is [(2S)-2-[[(1S,2R,6S,7S,9S,11S,12S,15R,16R)-6-hydroxy-2,16-dimethyl-3-oxo-4-(5-propan-2-yloxypyrazin-2-yl)-15-pentacyclo[9.7.0.02,7.07,9.012,16]octadec-4-enyl]methyl]-4-methyl-6-oxo-2,3-dihydropyran-5-yl]methyl methanesulfonate.

What is the SMILES notation for [(2S)-2-[[(1S,2R,6S,7S,9S,11S,12S,15R,16R)-6-hydroxy-2,16-dimethyl-3-oxo-4-(5-propan-2-yloxypyrazin-2-yl)-15-pentacyclo[9.7.0.02,7.07,9.012,16]octadec-4-enyl]methyl]-4-methyl-6-oxo-2,3-dihydropyran-5-yl]methyl methanesulfonate?

The canonical SMILES for [(2S)-2-[[(1S,2R,6S,7S,9S,11S,12S,15R,16R)-6-hydroxy-2,16-dimethyl-3-oxo-4-(5-propan-2-yloxypyrazin-2-yl)-15-pentacyclo[9.7.0.02,7.07,9.012,16]octadec-4-enyl]methyl]-4-methyl-6-oxo-2,3-dihydropyran-5-yl]methyl methanesulfonate is CC1=C(COS(C)(=O)=O)C(=O)O[C@@H](C[C@H]2CC[C@H]3[C@@H]4C[C@H]5C[C@]56[C@@H](O)C=C(c5cnc(OC(C)C)cn5)C(=O)[C@]6(C)[C@H]4CC[C@]23C)C1.

What is the InChIKey of [(2S)-2-[[(1S,2R,6S,7S,9S,11S,12S,15R,16R)-6-hydroxy-2,16-dimethyl-3-oxo-4-(5-propan-2-yloxypyrazin-2-yl)-15-pentacyclo[9.7.0.02,7.07,9.012,16]octadec-4-enyl]methyl]-4-methyl-6-oxo-2,3-dihydropyran-5-yl]methyl methanesulfonate?

The InChIKey is ASXBPEMJHZCLQC-ALMZQIDYSA-N. The full InChI is InChI=1S/C36H48N2O8S/c1-19(2)45-31-17-37-29(16-38-31)25-14-30(39)36-15-22(36)13-24-27-8-7-21(34(27,4)10-9-28(24)35(36,5)32(25)40)12-23-11-20(3)26(33(41)46-23)18-44-47(6,42)43/h14,16-17,19,21-24,27-28,30,39H,7-13,15,18H2,1-6H3/t21-,22+,23-,24+,27+,28+,30+,34-,35+,36-/m1/s1.

What are the key properties of [(2S)-2-[[(1S,2R,6S,7S,9S,11S,12S,15R,16R)-6-hydroxy-2,16-dimethyl-3-oxo-4-(5-propan-2-yloxypyrazin-2-yl)-15-pentacyclo[9.7.0.02,7.07,9.012,16]octadec-4-enyl]methyl]-4-methyl-6-oxo-2,3-dihydropyran-5-yl]methyl methanesulfonate?

[(2S)-2-[[(1S,2R,6S,7S,9S,11S,12S,15R,16R)-6-hydroxy-2,16-dimethyl-3-oxo-4-(5-propan-2-yloxypyrazin-2-yl)-15-pentacyclo[9.7.0.02,7.07,9.012,16]octadec-4-enyl]methyl]-4-methyl-6-oxo-2,3-dihydropyran-5-yl]methyl methanesulfonate has a molecular weight of 668.85 g/mol, XLogP of 5.06, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-2-[[(1S,2R,6S,7S,9S,11S,12S,15R,16R)-6-hydroxy-2,16-dimethyl-3-oxo-4-(5-propan-2-yloxypyrazin-2-yl)-15-pentacyclo[9.7.0.02,7.07,9.012,16]octadec-4-enyl]methyl]-4-methyl-6-oxo-2,3-dihydropyran-5-yl]methyl methanesulfonate is sourced from PubChem (CID 176969896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).