tert-butyl (1S,9S)-11-[(1R)-2-acetyloxy-1-(7-methyl-6-methylsulfonyloxy-1,3-benzodioxol-4-yl)ethyl]-4-methoxy-5-methyl-12-methylidene-10-oxo-3-phenylmethoxy-11,13-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-13-carboxylate

C39H44N2O12S — CID 173477970

About tert-butyl (1S,9S)-11-[(1R)-2-acetyloxy-1-(7-methyl-6-methylsulfonyloxy-1,3-benzodioxol-4-yl)ethyl]-4-methoxy-5-methyl-12-methylidene-10-oxo-3-phenylmethoxy-11,13-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-13-carboxylate

tert-butyl (1S,9S)-11-[(1R)-2-acetyloxy-1-(7-methyl-6-methylsulfonyloxy-1,3-benzodioxol-4-yl)ethyl]-4-methoxy-5-methyl-12-methylidene-10-oxo-3-phenylmethoxy-11,13-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-13-carboxylate (PubChem CID 173477970) has the molecular formula C39H44N2O12S and a molecular weight of 764.85 g/mol. Its IUPAC name is tert-butyl (1S,9S)-11-[(1R)-2-acetyloxy-1-(7-methyl-6-methylsulfonyloxy-1,3-benzodioxol-4-yl)ethyl]-4-methoxy-5-methyl-12-methylidene-10-oxo-3-phenylmethoxy-11,13-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-13-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (1S,9S)-11-[(1R)-2-acetyloxy-1-(7-methyl-6-methylsulfonyloxy-1,3-benzodioxol-4-yl)ethyl]-4-methoxy-5-methyl-12-methylidene-10-oxo-3-phenylmethoxy-11,13-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-13-carboxylate
• PubChem CID: 173477970
• Molecular Formula: C39H44N2O12S
• Molecular Weight: 764.85 g/mol
• Exact Mass: 764.26
• IUPAC Name: tert-butyl (1S,9S)-11-[(1R)-2-acetyloxy-1-(7-methyl-6-methylsulfonyloxy-1,3-benzodioxol-4-yl)ethyl]-4-methoxy-5-methyl-12-methylidene-10-oxo-3-phenylmethoxy-11,13-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-13-carboxylate
• SMILES: C=C1[C@@H]2c3c(cc(C)c(OC)c3OCc3ccccc3)C[C@@H](C(=O)N1[C@@H](COC(C)=O)c1cc(OS(C)(=O)=O)c(C)c3c1OCO3)N2C(=O)OC(C)(C)C
• InChI: InChI=1S/C39H44N2O12S/c1-21-15-26-16-28-37(43)40(29(19-48-24(4)42)27-17-30(53-54(9,45)46)22(2)34-35(27)51-20-50-34)23(3)32(41(28)38(44)52-39(5,6)7)31(26)36(33(21)47-8)49-18-25-13-11-10-12-14-25/h10-15,17,28-29,32H,3,16,18-20H2,1-2,4-9H3/t28-,29-,32+/m0/s1
• InChIKey: PNQGSOVJGOWYHT-LYVYPOQBSA-N
• XLogP: 5.82
• TPSA: 156.44 Ų
• H-Bond Acceptors: 12
• Rotatable Bonds: 10
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	764.85
LogP ≤ 5	5.82
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl (1S,9S)-11-[(1R)-2-acetyloxy-1-(7-methyl-6-methylsulfonyloxy-1,3-benzodioxol-4-yl)ethyl]-4-methoxy-5-methyl-12-methylidene-10-oxo-3-phenylmethoxy-11,13-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-13-carboxylate?

The IUPAC name of tert-butyl (1S,9S)-11-[(1R)-2-acetyloxy-1-(7-methyl-6-methylsulfonyloxy-1,3-benzodioxol-4-yl)ethyl]-4-methoxy-5-methyl-12-methylidene-10-oxo-3-phenylmethoxy-11,13-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-13-carboxylate (CID 173477970) is tert-butyl (1S,9S)-11-[(1R)-2-acetyloxy-1-(7-methyl-6-methylsulfonyloxy-1,3-benzodioxol-4-yl)ethyl]-4-methoxy-5-methyl-12-methylidene-10-oxo-3-phenylmethoxy-11,13-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-13-carboxylate.

What is the SMILES notation for tert-butyl (1S,9S)-11-[(1R)-2-acetyloxy-1-(7-methyl-6-methylsulfonyloxy-1,3-benzodioxol-4-yl)ethyl]-4-methoxy-5-methyl-12-methylidene-10-oxo-3-phenylmethoxy-11,13-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-13-carboxylate?

The canonical SMILES for tert-butyl (1S,9S)-11-[(1R)-2-acetyloxy-1-(7-methyl-6-methylsulfonyloxy-1,3-benzodioxol-4-yl)ethyl]-4-methoxy-5-methyl-12-methylidene-10-oxo-3-phenylmethoxy-11,13-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-13-carboxylate is C=C1[C@@H]2c3c(cc(C)c(OC)c3OCc3ccccc3)C[C@@H](C(=O)N1[C@@H](COC(C)=O)c1cc(OS(C)(=O)=O)c(C)c3c1OCO3)N2C(=O)OC(C)(C)C.

What is the InChIKey of tert-butyl (1S,9S)-11-[(1R)-2-acetyloxy-1-(7-methyl-6-methylsulfonyloxy-1,3-benzodioxol-4-yl)ethyl]-4-methoxy-5-methyl-12-methylidene-10-oxo-3-phenylmethoxy-11,13-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-13-carboxylate?

The InChIKey is PNQGSOVJGOWYHT-LYVYPOQBSA-N. The full InChI is InChI=1S/C39H44N2O12S/c1-21-15-26-16-28-37(43)40(29(19-48-24(4)42)27-17-30(53-54(9,45)46)22(2)34-35(27)51-20-50-34)23(3)32(41(28)38(44)52-39(5,6)7)31(26)36(33(21)47-8)49-18-25-13-11-10-12-14-25/h10-15,17,28-29,32H,3,16,18-20H2,1-2,4-9H3/t28-,29-,32+/m0/s1.

What are the key properties of tert-butyl (1S,9S)-11-[(1R)-2-acetyloxy-1-(7-methyl-6-methylsulfonyloxy-1,3-benzodioxol-4-yl)ethyl]-4-methoxy-5-methyl-12-methylidene-10-oxo-3-phenylmethoxy-11,13-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-13-carboxylate?

tert-butyl (1S,9S)-11-[(1R)-2-acetyloxy-1-(7-methyl-6-methylsulfonyloxy-1,3-benzodioxol-4-yl)ethyl]-4-methoxy-5-methyl-12-methylidene-10-oxo-3-phenylmethoxy-11,13-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-13-carboxylate has a molecular weight of 764.85 g/mol, XLogP of 5.82, 10 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (1S,9S)-11-[(1R)-2-acetyloxy-1-(7-methyl-6-methylsulfonyloxy-1,3-benzodioxol-4-yl)ethyl]-4-methoxy-5-methyl-12-methylidene-10-oxo-3-phenylmethoxy-11,13-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-13-carboxylate is sourced from PubChem (CID 173477970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).