[(2R,3R,5R)-3,4-dihydroxy-4-methyl-5-[12-(2-methylpropanoyloxymethoxycarbonylamino)-10-oxo-3,5,7,9-tetrazatricyclo[6.4.1.04,13]trideca-1,4(13),5,8,11-pentaen-3-yl]oxolan-2-yl]methyl 2-methylpropanoate

C25H31N5O10 — CID 136505118

About [(2R,3R,5R)-3,4-dihydroxy-4-methyl-5-[12-(2-methylpropanoyloxymethoxycarbonylamino)-10-oxo-3,5,7,9-tetrazatricyclo[6.4.1.04,13]trideca-1,4(13),5,8,11-pentaen-3-yl]oxolan-2-yl]methyl 2-methylpropanoate

[(2R,3R,5R)-3,4-dihydroxy-4-methyl-5-[12-(2-methylpropanoyloxymethoxycarbonylamino)-10-oxo-3,5,7,9-tetrazatricyclo[6.4.1.04,13]trideca-1,4(13),5,8,11-pentaen-3-yl]oxolan-2-yl]methyl 2-methylpropanoate (PubChem CID 136505118) has the molecular formula C25H31N5O10 and a molecular weight of 561.55 g/mol. Its IUPAC name is [(2R,3R,5R)-3,4-dihydroxy-4-methyl-5-[12-(2-methylpropanoyloxymethoxycarbonylamino)-10-oxo-3,5,7,9-tetrazatricyclo[6.4.1.04,13]trideca-1,4(13),5,8,11-pentaen-3-yl]oxolan-2-yl]methyl 2-methylpropanoate.

Molecular Properties

• Compound Name: [(2R,3R,5R)-3,4-dihydroxy-4-methyl-5-[12-(2-methylpropanoyloxymethoxycarbonylamino)-10-oxo-3,5,7,9-tetrazatricyclo[6.4.1.04,13]trideca-1,4(13),5,8,11-pentaen-3-yl]oxolan-2-yl]methyl 2-methylpropanoate
• PubChem CID: 136505118
• Molecular Formula: C25H31N5O10
• Molecular Weight: 561.55 g/mol
• Exact Mass: 561.21
• IUPAC Name: [(2R,3R,5R)-3,4-dihydroxy-4-methyl-5-[12-(2-methylpropanoyloxymethoxycarbonylamino)-10-oxo-3,5,7,9-tetrazatricyclo[6.4.1.04,13]trideca-1,4(13),5,8,11-pentaen-3-yl]oxolan-2-yl]methyl 2-methylpropanoate
• SMILES: CC(C)C(=O)OCOC(=O)Nc1cc(=O)nc2c3c(n([C@@H]4O[C@H](COC(=O)C(C)C)[C@@H](O)C4(C)O)cc13)N=CN2
• InChI: InChI=1S/C25H31N5O10/c1-11(2)21(33)37-8-15-18(32)25(5,36)23(40-15)30-7-13-14(28-24(35)39-10-38-22(34)12(3)4)6-16(31)29-19-17(13)20(30)27-9-26-19/h6-7,9,11-12,15,18,23,32,36H,8,10H2,1-5H3,(H,28,35)(H,26,27,29,31)/t15-,18-,23-,25?/m1/s1
• InChIKey: UPYABKMLZDNZPC-QPYWGPJFSA-N
• XLogP: 1.40
• TPSA: 199.90 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 14
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	561.55
LogP ≤ 5	1.40
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,5R)-3,4-dihydroxy-4-methyl-5-[12-(2-methylpropanoyloxymethoxycarbonylamino)-10-oxo-3,5,7,9-tetrazatricyclo[6.4.1.04,13]trideca-1,4(13),5,8,11-pentaen-3-yl]oxolan-2-yl]methyl 2-methylpropanoate?

The IUPAC name of [(2R,3R,5R)-3,4-dihydroxy-4-methyl-5-[12-(2-methylpropanoyloxymethoxycarbonylamino)-10-oxo-3,5,7,9-tetrazatricyclo[6.4.1.04,13]trideca-1,4(13),5,8,11-pentaen-3-yl]oxolan-2-yl]methyl 2-methylpropanoate (CID 136505118) is [(2R,3R,5R)-3,4-dihydroxy-4-methyl-5-[12-(2-methylpropanoyloxymethoxycarbonylamino)-10-oxo-3,5,7,9-tetrazatricyclo[6.4.1.04,13]trideca-1,4(13),5,8,11-pentaen-3-yl]oxolan-2-yl]methyl 2-methylpropanoate.

What is the SMILES notation for [(2R,3R,5R)-3,4-dihydroxy-4-methyl-5-[12-(2-methylpropanoyloxymethoxycarbonylamino)-10-oxo-3,5,7,9-tetrazatricyclo[6.4.1.04,13]trideca-1,4(13),5,8,11-pentaen-3-yl]oxolan-2-yl]methyl 2-methylpropanoate?

The canonical SMILES for [(2R,3R,5R)-3,4-dihydroxy-4-methyl-5-[12-(2-methylpropanoyloxymethoxycarbonylamino)-10-oxo-3,5,7,9-tetrazatricyclo[6.4.1.04,13]trideca-1,4(13),5,8,11-pentaen-3-yl]oxolan-2-yl]methyl 2-methylpropanoate is CC(C)C(=O)OCOC(=O)Nc1cc(=O)nc2c3c(n([C@@H]4O[C@H](COC(=O)C(C)C)[C@@H](O)C4(C)O)cc13)N=CN2.

What is the InChIKey of [(2R,3R,5R)-3,4-dihydroxy-4-methyl-5-[12-(2-methylpropanoyloxymethoxycarbonylamino)-10-oxo-3,5,7,9-tetrazatricyclo[6.4.1.04,13]trideca-1,4(13),5,8,11-pentaen-3-yl]oxolan-2-yl]methyl 2-methylpropanoate?

The InChIKey is UPYABKMLZDNZPC-QPYWGPJFSA-N. The full InChI is InChI=1S/C25H31N5O10/c1-11(2)21(33)37-8-15-18(32)25(5,36)23(40-15)30-7-13-14(28-24(35)39-10-38-22(34)12(3)4)6-16(31)29-19-17(13)20(30)27-9-26-19/h6-7,9,11-12,15,18,23,32,36H,8,10H2,1-5H3,(H,28,35)(H,26,27,29,31)/t15-,18-,23-,25?/m1/s1.

What are the key properties of [(2R,3R,5R)-3,4-dihydroxy-4-methyl-5-[12-(2-methylpropanoyloxymethoxycarbonylamino)-10-oxo-3,5,7,9-tetrazatricyclo[6.4.1.04,13]trideca-1,4(13),5,8,11-pentaen-3-yl]oxolan-2-yl]methyl 2-methylpropanoate?

[(2R,3R,5R)-3,4-dihydroxy-4-methyl-5-[12-(2-methylpropanoyloxymethoxycarbonylamino)-10-oxo-3,5,7,9-tetrazatricyclo[6.4.1.04,13]trideca-1,4(13),5,8,11-pentaen-3-yl]oxolan-2-yl]methyl 2-methylpropanoate has a molecular weight of 561.55 g/mol, XLogP of 1.40, 8 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3R,5R)-3,4-dihydroxy-4-methyl-5-[12-(2-methylpropanoyloxymethoxycarbonylamino)-10-oxo-3,5,7,9-tetrazatricyclo[6.4.1.04,13]trideca-1,4(13),5,8,11-pentaen-3-yl]oxolan-2-yl]methyl 2-methylpropanoate is sourced from PubChem (CID 136505118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).