[(1R,2S,6R,14S,16R)-17-(cyclopropylmethyl)-2-hydroxy-17-methyl-5-oxo-7-oxa-17-azoniapentacyclo[14.1.1.02,14.06,14.08,13]octadeca-8(13),9,11-trien-9-yl] N-[2-[[(2S)-2-acetamido-3-(4-hydroxyphenyl)propanoyl]amino]ethyl]-N-methylcarbamate

C36H45N4O8+ — CID 148576551

About [(1R,2S,6R,14S,16R)-17-(cyclopropylmethyl)-2-hydroxy-17-methyl-5-oxo-7-oxa-17-azoniapentacyclo[14.1.1.02,14.06,14.08,13]octadeca-8(13),9,11-trien-9-yl] N-[2-[[(2S)-2-acetamido-3-(4-hydroxyphenyl)propanoyl]amino]ethyl]-N-methylcarbamate

[(1R,2S,6R,14S,16R)-17-(cyclopropylmethyl)-2-hydroxy-17-methyl-5-oxo-7-oxa-17-azoniapentacyclo[14.1.1.02,14.06,14.08,13]octadeca-8(13),9,11-trien-9-yl] N-[2-[[(2S)-2-acetamido-3-(4-hydroxyphenyl)propanoyl]amino]ethyl]-N-methylcarbamate (PubChem CID 148576551) has the molecular formula C36H45N4O8+ and a molecular weight of 661.78 g/mol. Its IUPAC name is [(1R,2S,6R,14S,16R)-17-(cyclopropylmethyl)-2-hydroxy-17-methyl-5-oxo-7-oxa-17-azoniapentacyclo[14.1.1.02,14.06,14.08,13]octadeca-8(13),9,11-trien-9-yl] N-[2-[[(2S)-2-acetamido-3-(4-hydroxyphenyl)propanoyl]amino]ethyl]-N-methylcarbamate.

Molecular Properties

• Compound Name: [(1R,2S,6R,14S,16R)-17-(cyclopropylmethyl)-2-hydroxy-17-methyl-5-oxo-7-oxa-17-azoniapentacyclo[14.1.1.02,14.06,14.08,13]octadeca-8(13),9,11-trien-9-yl] N-[2-[[(2S)-2-acetamido-3-(4-hydroxyphenyl)propanoyl]amino]ethyl]-N-methylcarbamate
• PubChem CID: 148576551
• Molecular Formula: C36H45N4O8+
• Molecular Weight: 661.78 g/mol
• Exact Mass: 661.32
• IUPAC Name: [(1R,2S,6R,14S,16R)-17-(cyclopropylmethyl)-2-hydroxy-17-methyl-5-oxo-7-oxa-17-azoniapentacyclo[14.1.1.02,14.06,14.08,13]octadeca-8(13),9,11-trien-9-yl] N-[2-[[(2S)-2-acetamido-3-(4-hydroxyphenyl)propanoyl]amino]ethyl]-N-methylcarbamate
• SMILES: CC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)NCCN(C)C(=O)Oc1cccc2c1O[C@H]1C(=O)CC[C@@]3(O)[C@H]4C[C@@H](C[C@]213)[N+]4(C)CC1CC1
• InChI: InChI=1S/C36H44N4O8/c1-21(41)38-27(17-22-9-11-25(42)12-10-22)33(44)37-15-16-39(2)34(45)47-29-6-4-5-26-31(29)48-32-28(43)13-14-36(46)30-18-24(19-35(26,32)36)40(30,3)20-23-7-8-23/h4-6,9-12,23-24,27,30,32,46H,7-8,13-20H2,1-3H3,(H2-,37,38,41,42,44)/p+1/t24-,27-,30+,32-,35-,36+,40?/m0/s1
• InChIKey: MXXJSKJMOWKSOT-LFAHWVHESA-O
• XLogP: 2.18
• TPSA: 154.50 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	661.78
LogP ≤ 5	2.18
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(1R,2S,6R,14S,16R)-17-(cyclopropylmethyl)-2-hydroxy-17-methyl-5-oxo-7-oxa-17-azoniapentacyclo[14.1.1.02,14.06,14.08,13]octadeca-8(13),9,11-trien-9-yl] N-[2-[[(2S)-2-acetamido-3-(4-hydroxyphenyl)propanoyl]amino]ethyl]-N-methylcarbamate?

The IUPAC name of [(1R,2S,6R,14S,16R)-17-(cyclopropylmethyl)-2-hydroxy-17-methyl-5-oxo-7-oxa-17-azoniapentacyclo[14.1.1.02,14.06,14.08,13]octadeca-8(13),9,11-trien-9-yl] N-[2-[[(2S)-2-acetamido-3-(4-hydroxyphenyl)propanoyl]amino]ethyl]-N-methylcarbamate (CID 148576551) is [(1R,2S,6R,14S,16R)-17-(cyclopropylmethyl)-2-hydroxy-17-methyl-5-oxo-7-oxa-17-azoniapentacyclo[14.1.1.02,14.06,14.08,13]octadeca-8(13),9,11-trien-9-yl] N-[2-[[(2S)-2-acetamido-3-(4-hydroxyphenyl)propanoyl]amino]ethyl]-N-methylcarbamate.

What is the SMILES notation for [(1R,2S,6R,14S,16R)-17-(cyclopropylmethyl)-2-hydroxy-17-methyl-5-oxo-7-oxa-17-azoniapentacyclo[14.1.1.02,14.06,14.08,13]octadeca-8(13),9,11-trien-9-yl] N-[2-[[(2S)-2-acetamido-3-(4-hydroxyphenyl)propanoyl]amino]ethyl]-N-methylcarbamate?

The canonical SMILES for [(1R,2S,6R,14S,16R)-17-(cyclopropylmethyl)-2-hydroxy-17-methyl-5-oxo-7-oxa-17-azoniapentacyclo[14.1.1.02,14.06,14.08,13]octadeca-8(13),9,11-trien-9-yl] N-[2-[[(2S)-2-acetamido-3-(4-hydroxyphenyl)propanoyl]amino]ethyl]-N-methylcarbamate is CC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)NCCN(C)C(=O)Oc1cccc2c1O[C@H]1C(=O)CC[C@@]3(O)[C@H]4C[C@@H](C[C@]213)[N+]4(C)CC1CC1.

What is the InChIKey of [(1R,2S,6R,14S,16R)-17-(cyclopropylmethyl)-2-hydroxy-17-methyl-5-oxo-7-oxa-17-azoniapentacyclo[14.1.1.02,14.06,14.08,13]octadeca-8(13),9,11-trien-9-yl] N-[2-[[(2S)-2-acetamido-3-(4-hydroxyphenyl)propanoyl]amino]ethyl]-N-methylcarbamate?

The InChIKey is MXXJSKJMOWKSOT-LFAHWVHESA-O. The full InChI is InChI=1S/C36H44N4O8/c1-21(41)38-27(17-22-9-11-25(42)12-10-22)33(44)37-15-16-39(2)34(45)47-29-6-4-5-26-31(29)48-32-28(43)13-14-36(46)30-18-24(19-35(26,32)36)40(30,3)20-23-7-8-23/h4-6,9-12,23-24,27,30,32,46H,7-8,13-20H2,1-3H3,(H2-,37,38,41,42,44)/p+1/t24-,27-,30+,32-,35-,36+,40?/m0/s1.

What are the key properties of [(1R,2S,6R,14S,16R)-17-(cyclopropylmethyl)-2-hydroxy-17-methyl-5-oxo-7-oxa-17-azoniapentacyclo[14.1.1.02,14.06,14.08,13]octadeca-8(13),9,11-trien-9-yl] N-[2-[[(2S)-2-acetamido-3-(4-hydroxyphenyl)propanoyl]amino]ethyl]-N-methylcarbamate?

[(1R,2S,6R,14S,16R)-17-(cyclopropylmethyl)-2-hydroxy-17-methyl-5-oxo-7-oxa-17-azoniapentacyclo[14.1.1.02,14.06,14.08,13]octadeca-8(13),9,11-trien-9-yl] N-[2-[[(2S)-2-acetamido-3-(4-hydroxyphenyl)propanoyl]amino]ethyl]-N-methylcarbamate has a molecular weight of 661.78 g/mol, XLogP of 2.18, 10 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [(1R,2S,6R,14S,16R)-17-(cyclopropylmethyl)-2-hydroxy-17-methyl-5-oxo-7-oxa-17-azoniapentacyclo[14.1.1.02,14.06,14.08,13]octadeca-8(13),9,11-trien-9-yl] N-[2-[[(2S)-2-acetamido-3-(4-hydroxyphenyl)propanoyl]amino]ethyl]-N-methylcarbamate is sourced from PubChem (CID 148576551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).