methyl (1S,2S,10R,18S)-19-(cyclopropylmethyl)-2,13-dihydroxy-19-oxido-7-oxo-11-oxa-8-aza-19-azoniahexacyclo[10.9.1.01,10.02,18.04,9.016,22]docosa-4(9),5,12,14,16(22)-pentaene-6-carboxylate

C25H26N2O7 — CID 44537572

About methyl (1S,2S,10R,18S)-19-(cyclopropylmethyl)-2,13-dihydroxy-19-oxido-7-oxo-11-oxa-8-aza-19-azoniahexacyclo[10.9.1.01,10.02,18.04,9.016,22]docosa-4(9),5,12,14,16(22)-pentaene-6-carboxylate

methyl (1S,2S,10R,18S)-19-(cyclopropylmethyl)-2,13-dihydroxy-19-oxido-7-oxo-11-oxa-8-aza-19-azoniahexacyclo[10.9.1.01,10.02,18.04,9.016,22]docosa-4(9),5,12,14,16(22)-pentaene-6-carboxylate (PubChem CID 44537572) has the molecular formula C25H26N2O7 and a molecular weight of 466.49 g/mol. Its IUPAC name is methyl (1S,2S,10R,18S)-19-(cyclopropylmethyl)-2,13-dihydroxy-19-oxido-7-oxo-11-oxa-8-aza-19-azoniahexacyclo[10.9.1.01,10.02,18.04,9.016,22]docosa-4(9),5,12,14,16(22)-pentaene-6-carboxylate.

Molecular Properties

• Compound Name: methyl (1S,2S,10R,18S)-19-(cyclopropylmethyl)-2,13-dihydroxy-19-oxido-7-oxo-11-oxa-8-aza-19-azoniahexacyclo[10.9.1.01,10.02,18.04,9.016,22]docosa-4(9),5,12,14,16(22)-pentaene-6-carboxylate
• PubChem CID: 44537572
• Molecular Formula: C25H26N2O7
• Molecular Weight: 466.49 g/mol
• Exact Mass: 466.17
• IUPAC Name: methyl (1S,2S,10R,18S)-19-(cyclopropylmethyl)-2,13-dihydroxy-19-oxido-7-oxo-11-oxa-8-aza-19-azoniahexacyclo[10.9.1.01,10.02,18.04,9.016,22]docosa-4(9),5,12,14,16(22)-pentaene-6-carboxylate
• SMILES: COC(=O)c1cc2c([nH]c1=O)[C@@H]1Oc3c(O)ccc4c3[C@@]13CC[N+]([O-])(CC1CC1)[C@@H](C4)[C@]3(O)C2
• InChI: InChI=1S/C25H26N2O7/c1-33-23(30)15-8-14-10-25(31)17-9-13-4-5-16(28)20-18(13)24(25,21(34-20)19(14)26-22(15)29)6-7-27(17,32)11-12-2-3-12/h4-5,8,12,17,21,28,31H,2-3,6-7,9-11H2,1H3,(H,26,29)/t17-,21-,24-,25+,27?/m0/s1
• InChIKey: ZDEKPVFASVXSLN-YEUWPQMBSA-N
• XLogP: 1.58
• TPSA: 131.91 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 3
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	466.49
LogP ≤ 5	1.58
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl (1S,2S,10R,18S)-19-(cyclopropylmethyl)-2,13-dihydroxy-19-oxido-7-oxo-11-oxa-8-aza-19-azoniahexacyclo[10.9.1.01,10.02,18.04,9.016,22]docosa-4(9),5,12,14,16(22)-pentaene-6-carboxylate?

The IUPAC name of methyl (1S,2S,10R,18S)-19-(cyclopropylmethyl)-2,13-dihydroxy-19-oxido-7-oxo-11-oxa-8-aza-19-azoniahexacyclo[10.9.1.01,10.02,18.04,9.016,22]docosa-4(9),5,12,14,16(22)-pentaene-6-carboxylate (CID 44537572) is methyl (1S,2S,10R,18S)-19-(cyclopropylmethyl)-2,13-dihydroxy-19-oxido-7-oxo-11-oxa-8-aza-19-azoniahexacyclo[10.9.1.01,10.02,18.04,9.016,22]docosa-4(9),5,12,14,16(22)-pentaene-6-carboxylate.

What is the SMILES notation for methyl (1S,2S,10R,18S)-19-(cyclopropylmethyl)-2,13-dihydroxy-19-oxido-7-oxo-11-oxa-8-aza-19-azoniahexacyclo[10.9.1.01,10.02,18.04,9.016,22]docosa-4(9),5,12,14,16(22)-pentaene-6-carboxylate?

The canonical SMILES for methyl (1S,2S,10R,18S)-19-(cyclopropylmethyl)-2,13-dihydroxy-19-oxido-7-oxo-11-oxa-8-aza-19-azoniahexacyclo[10.9.1.01,10.02,18.04,9.016,22]docosa-4(9),5,12,14,16(22)-pentaene-6-carboxylate is COC(=O)c1cc2c([nH]c1=O)[C@@H]1Oc3c(O)ccc4c3[C@@]13CC[N+]([O-])(CC1CC1)[C@@H](C4)[C@]3(O)C2.

What is the InChIKey of methyl (1S,2S,10R,18S)-19-(cyclopropylmethyl)-2,13-dihydroxy-19-oxido-7-oxo-11-oxa-8-aza-19-azoniahexacyclo[10.9.1.01,10.02,18.04,9.016,22]docosa-4(9),5,12,14,16(22)-pentaene-6-carboxylate?

The InChIKey is ZDEKPVFASVXSLN-YEUWPQMBSA-N. The full InChI is InChI=1S/C25H26N2O7/c1-33-23(30)15-8-14-10-25(31)17-9-13-4-5-16(28)20-18(13)24(25,21(34-20)19(14)26-22(15)29)6-7-27(17,32)11-12-2-3-12/h4-5,8,12,17,21,28,31H,2-3,6-7,9-11H2,1H3,(H,26,29)/t17-,21-,24-,25+,27?/m0/s1.

What are the key properties of methyl (1S,2S,10R,18S)-19-(cyclopropylmethyl)-2,13-dihydroxy-19-oxido-7-oxo-11-oxa-8-aza-19-azoniahexacyclo[10.9.1.01,10.02,18.04,9.016,22]docosa-4(9),5,12,14,16(22)-pentaene-6-carboxylate?

methyl (1S,2S,10R,18S)-19-(cyclopropylmethyl)-2,13-dihydroxy-19-oxido-7-oxo-11-oxa-8-aza-19-azoniahexacyclo[10.9.1.01,10.02,18.04,9.016,22]docosa-4(9),5,12,14,16(22)-pentaene-6-carboxylate has a molecular weight of 466.49 g/mol, XLogP of 1.58, 3 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (1S,2S,10R,18S)-19-(cyclopropylmethyl)-2,13-dihydroxy-19-oxido-7-oxo-11-oxa-8-aza-19-azoniahexacyclo[10.9.1.01,10.02,18.04,9.016,22]docosa-4(9),5,12,14,16(22)-pentaene-6-carboxylate is sourced from PubChem (CID 44537572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).