methyl (17S,19S,20R,21S,24R)-21-hydroxy-26-isocyano-16-oxa-8,26-diazahexacyclo[15.11.1.02,7.08,29.09,14.019,24]nonacosa-1(29),2,4,6,9,11,13-heptaene-20-carboxylate

C29H31N3O4 — CID 157497141

About methyl (17S,19S,20R,21S,24R)-21-hydroxy-26-isocyano-16-oxa-8,26-diazahexacyclo[15.11.1.02,7.08,29.09,14.019,24]nonacosa-1(29),2,4,6,9,11,13-heptaene-20-carboxylate

methyl (17S,19S,20R,21S,24R)-21-hydroxy-26-isocyano-16-oxa-8,26-diazahexacyclo[15.11.1.02,7.08,29.09,14.019,24]nonacosa-1(29),2,4,6,9,11,13-heptaene-20-carboxylate (PubChem CID 157497141) has the molecular formula C29H31N3O4 and a molecular weight of 485.58 g/mol. Its IUPAC name is methyl (17S,19S,20R,21S,24R)-21-hydroxy-26-isocyano-16-oxa-8,26-diazahexacyclo[15.11.1.02,7.08,29.09,14.019,24]nonacosa-1(29),2,4,6,9,11,13-heptaene-20-carboxylate.

Molecular Properties

• Compound Name: methyl (17S,19S,20R,21S,24R)-21-hydroxy-26-isocyano-16-oxa-8,26-diazahexacyclo[15.11.1.02,7.08,29.09,14.019,24]nonacosa-1(29),2,4,6,9,11,13-heptaene-20-carboxylate
• PubChem CID: 157497141
• Molecular Formula: C29H31N3O4
• Molecular Weight: 485.58 g/mol
• Exact Mass: 485.23
• IUPAC Name: methyl (17S,19S,20R,21S,24R)-21-hydroxy-26-isocyano-16-oxa-8,26-diazahexacyclo[15.11.1.02,7.08,29.09,14.019,24]nonacosa-1(29),2,4,6,9,11,13-heptaene-20-carboxylate
• SMILES: [C-]#[N+]N1CCc2c3n(c4ccccc24)-c2ccccc2CO[C@H]3C[C@H]2[C@@H](CC[C@H](O)[C@@H]2C(=O)OC)C1
• InChI: InChI=1S/C29H31N3O4/c1-30-31-14-13-21-20-8-4-6-10-24(20)32-23-9-5-3-7-19(23)17-36-26(28(21)32)15-22-18(16-31)11-12-25(33)27(22)29(34)35-2/h3-10,18,22,25-27,33H,11-17H2,2H3/t18-,22-,25-,26-,27+/m0/s1
• InChIKey: RKLIKJMJUPEHSS-YJIVHAETSA-N
• XLogP: 4.46
• TPSA: 68.29 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 1
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	485.58
LogP ≤ 5	4.46
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl (17S,19S,20R,21S,24R)-21-hydroxy-26-isocyano-16-oxa-8,26-diazahexacyclo[15.11.1.02,7.08,29.09,14.019,24]nonacosa-1(29),2,4,6,9,11,13-heptaene-20-carboxylate?

The IUPAC name of methyl (17S,19S,20R,21S,24R)-21-hydroxy-26-isocyano-16-oxa-8,26-diazahexacyclo[15.11.1.02,7.08,29.09,14.019,24]nonacosa-1(29),2,4,6,9,11,13-heptaene-20-carboxylate (CID 157497141) is methyl (17S,19S,20R,21S,24R)-21-hydroxy-26-isocyano-16-oxa-8,26-diazahexacyclo[15.11.1.02,7.08,29.09,14.019,24]nonacosa-1(29),2,4,6,9,11,13-heptaene-20-carboxylate.

What is the SMILES notation for methyl (17S,19S,20R,21S,24R)-21-hydroxy-26-isocyano-16-oxa-8,26-diazahexacyclo[15.11.1.02,7.08,29.09,14.019,24]nonacosa-1(29),2,4,6,9,11,13-heptaene-20-carboxylate?

The canonical SMILES for methyl (17S,19S,20R,21S,24R)-21-hydroxy-26-isocyano-16-oxa-8,26-diazahexacyclo[15.11.1.02,7.08,29.09,14.019,24]nonacosa-1(29),2,4,6,9,11,13-heptaene-20-carboxylate is [C-]#[N+]N1CCc2c3n(c4ccccc24)-c2ccccc2CO[C@H]3C[C@H]2[C@@H](CC[C@H](O)[C@@H]2C(=O)OC)C1.

What is the InChIKey of methyl (17S,19S,20R,21S,24R)-21-hydroxy-26-isocyano-16-oxa-8,26-diazahexacyclo[15.11.1.02,7.08,29.09,14.019,24]nonacosa-1(29),2,4,6,9,11,13-heptaene-20-carboxylate?

The InChIKey is RKLIKJMJUPEHSS-YJIVHAETSA-N. The full InChI is InChI=1S/C29H31N3O4/c1-30-31-14-13-21-20-8-4-6-10-24(20)32-23-9-5-3-7-19(23)17-36-26(28(21)32)15-22-18(16-31)11-12-25(33)27(22)29(34)35-2/h3-10,18,22,25-27,33H,11-17H2,2H3/t18-,22-,25-,26-,27+/m0/s1.

What are the key properties of methyl (17S,19S,20R,21S,24R)-21-hydroxy-26-isocyano-16-oxa-8,26-diazahexacyclo[15.11.1.02,7.08,29.09,14.019,24]nonacosa-1(29),2,4,6,9,11,13-heptaene-20-carboxylate?

methyl (17S,19S,20R,21S,24R)-21-hydroxy-26-isocyano-16-oxa-8,26-diazahexacyclo[15.11.1.02,7.08,29.09,14.019,24]nonacosa-1(29),2,4,6,9,11,13-heptaene-20-carboxylate has a molecular weight of 485.58 g/mol, XLogP of 4.46, 1 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (17S,19S,20R,21S,24R)-21-hydroxy-26-isocyano-16-oxa-8,26-diazahexacyclo[15.11.1.02,7.08,29.09,14.019,24]nonacosa-1(29),2,4,6,9,11,13-heptaene-20-carboxylate is sourced from PubChem (CID 157497141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).