methyl (2S)-2-[benzyl-[3-[(1S,4S,5R,9R,10R,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]propanoyl]amino]-3-sulfanylpropanoate

C29H41NO7S — CID 45487868

About methyl (2S)-2-[benzyl-[3-[(1S,4S,5R,9R,10R,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]propanoyl]amino]-3-sulfanylpropanoate

methyl (2S)-2-[benzyl-[3-[(1S,4S,5R,9R,10R,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]propanoyl]amino]-3-sulfanylpropanoate (PubChem CID 45487868) has the molecular formula C29H41NO7S and a molecular weight of 547.71 g/mol. Its IUPAC name is methyl (2S)-2-[benzyl-[3-[(1S,4S,5R,9R,10R,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]propanoyl]amino]-3-sulfanylpropanoate.

Molecular Properties

• Compound Name: methyl (2S)-2-[benzyl-[3-[(1S,4S,5R,9R,10R,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]propanoyl]amino]-3-sulfanylpropanoate
• PubChem CID: 45487868
• Molecular Formula: C29H41NO7S
• Molecular Weight: 547.71 g/mol
• Exact Mass: 547.26
• IUPAC Name: methyl (2S)-2-[benzyl-[3-[(1S,4S,5R,9R,10R,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]propanoyl]amino]-3-sulfanylpropanoate
• SMILES: COC(=O)[C@@H](CS)N(Cc1ccccc1)C(=O)CC[C@H]1O[C@@H]2O[C@]3(C)CC[C@H]4[C@H](C)CCC([C@H]1C)[C@@]24OO3
• InChI: InChI=1S/C29H41NO7S/c1-18-10-11-22-19(2)24(34-27-29(22)21(18)14-15-28(3,35-27)36-37-29)12-13-25(31)30(23(17-38)26(32)33-4)16-20-8-6-5-7-9-20/h5-9,18-19,21-24,27,38H,10-17H2,1-4H3/t18-,19-,21+,22?,23-,24-,27-,28+,29-/m1/s1
• InChIKey: YTECTWXLJCDTEL-DOCXZMLISA-N
• XLogP: 4.52
• TPSA: 83.53 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	547.71
LogP ≤ 5	4.52
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[benzyl-[3-[(1S,4S,5R,9R,10R,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]propanoyl]amino]-3-sulfanylpropanoate?

The IUPAC name of methyl (2S)-2-[benzyl-[3-[(1S,4S,5R,9R,10R,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]propanoyl]amino]-3-sulfanylpropanoate (CID 45487868) is methyl (2S)-2-[benzyl-[3-[(1S,4S,5R,9R,10R,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]propanoyl]amino]-3-sulfanylpropanoate.

What is the SMILES notation for methyl (2S)-2-[benzyl-[3-[(1S,4S,5R,9R,10R,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]propanoyl]amino]-3-sulfanylpropanoate?

The canonical SMILES for methyl (2S)-2-[benzyl-[3-[(1S,4S,5R,9R,10R,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]propanoyl]amino]-3-sulfanylpropanoate is COC(=O)[C@@H](CS)N(Cc1ccccc1)C(=O)CC[C@H]1O[C@@H]2O[C@]3(C)CC[C@H]4[C@H](C)CCC([C@H]1C)[C@@]24OO3.

What is the InChIKey of methyl (2S)-2-[benzyl-[3-[(1S,4S,5R,9R,10R,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]propanoyl]amino]-3-sulfanylpropanoate?

The InChIKey is YTECTWXLJCDTEL-DOCXZMLISA-N. The full InChI is InChI=1S/C29H41NO7S/c1-18-10-11-22-19(2)24(34-27-29(22)21(18)14-15-28(3,35-27)36-37-29)12-13-25(31)30(23(17-38)26(32)33-4)16-20-8-6-5-7-9-20/h5-9,18-19,21-24,27,38H,10-17H2,1-4H3/t18-,19-,21+,22?,23-,24-,27-,28+,29-/m1/s1.

What are the key properties of methyl (2S)-2-[benzyl-[3-[(1S,4S,5R,9R,10R,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]propanoyl]amino]-3-sulfanylpropanoate?

methyl (2S)-2-[benzyl-[3-[(1S,4S,5R,9R,10R,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]propanoyl]amino]-3-sulfanylpropanoate has a molecular weight of 547.71 g/mol, XLogP of 4.52, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2S)-2-[benzyl-[3-[(1S,4S,5R,9R,10R,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]propanoyl]amino]-3-sulfanylpropanoate is sourced from PubChem (CID 45487868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).