[(4S,4aS,7aS,12bS)-3-(cyclopropylmethyl)-4a-hydroxy-3-methyl-7-methylidene-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-9-yl] N-[2-[[(2S)-2-acetamido-3-(4-hydroxyphenyl)propanoyl]amino]ethyl]-N-methylcarbamate

C37H47N4O7+ — CID 58241803

About [(4S,4aS,7aS,12bS)-3-(cyclopropylmethyl)-4a-hydroxy-3-methyl-7-methylidene-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-9-yl] N-[2-[[(2S)-2-acetamido-3-(4-hydroxyphenyl)propanoyl]amino]ethyl]-N-methylcarbamate

[(4S,4aS,7aS,12bS)-3-(cyclopropylmethyl)-4a-hydroxy-3-methyl-7-methylidene-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-9-yl] N-[2-[[(2S)-2-acetamido-3-(4-hydroxyphenyl)propanoyl]amino]ethyl]-N-methylcarbamate (PubChem CID 58241803) has the molecular formula C37H47N4O7+ and a molecular weight of 659.80 g/mol. Its IUPAC name is [(4S,4aS,7aS,12bS)-3-(cyclopropylmethyl)-4a-hydroxy-3-methyl-7-methylidene-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-9-yl] N-[2-[[(2S)-2-acetamido-3-(4-hydroxyphenyl)propanoyl]amino]ethyl]-N-methylcarbamate.

Molecular Properties

• Compound Name: [(4S,4aS,7aS,12bS)-3-(cyclopropylmethyl)-4a-hydroxy-3-methyl-7-methylidene-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-9-yl] N-[2-[[(2S)-2-acetamido-3-(4-hydroxyphenyl)propanoyl]amino]ethyl]-N-methylcarbamate
• PubChem CID: 58241803
• Molecular Formula: C37H47N4O7+
• Molecular Weight: 659.80 g/mol
• Exact Mass: 659.34
• IUPAC Name: [(4S,4aS,7aS,12bS)-3-(cyclopropylmethyl)-4a-hydroxy-3-methyl-7-methylidene-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-9-yl] N-[2-[[(2S)-2-acetamido-3-(4-hydroxyphenyl)propanoyl]amino]ethyl]-N-methylcarbamate
• SMILES: C=C1CC[C@@]2(O)[C@@H]3Cc4ccc(OC(=O)N(C)CCNC(=O)[C@H](Cc5ccc(O)cc5)NC(C)=O)c5c4[C@@]2(CC[N+]3(C)CC2CC2)[C@H]1O5
• InChI: InChI=1S/C37H46N4O7/c1-22-13-14-37(46)30-20-26-9-12-29(32-31(26)36(37,33(22)48-32)15-18-41(30,4)21-25-5-6-25)47-35(45)40(3)17-16-38-34(44)28(39-23(2)42)19-24-7-10-27(43)11-8-24/h7-12,25,28,30,33,46H,1,5-6,13-21H2,2-4H3,(H2-,38,39,42,43,44)/p+1/t28-,30-,33-,36-,37+,41?/m0/s1
• InChIKey: BYFLNVZYARUJPV-YIFKIAQASA-O
• XLogP: 2.95
• TPSA: 137.43 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	659.80
LogP ≤ 5	2.95
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(4S,4aS,7aS,12bS)-3-(cyclopropylmethyl)-4a-hydroxy-3-methyl-7-methylidene-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-9-yl] N-[2-[[(2S)-2-acetamido-3-(4-hydroxyphenyl)propanoyl]amino]ethyl]-N-methylcarbamate?

The IUPAC name of [(4S,4aS,7aS,12bS)-3-(cyclopropylmethyl)-4a-hydroxy-3-methyl-7-methylidene-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-9-yl] N-[2-[[(2S)-2-acetamido-3-(4-hydroxyphenyl)propanoyl]amino]ethyl]-N-methylcarbamate (CID 58241803) is [(4S,4aS,7aS,12bS)-3-(cyclopropylmethyl)-4a-hydroxy-3-methyl-7-methylidene-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-9-yl] N-[2-[[(2S)-2-acetamido-3-(4-hydroxyphenyl)propanoyl]amino]ethyl]-N-methylcarbamate.

What is the SMILES notation for [(4S,4aS,7aS,12bS)-3-(cyclopropylmethyl)-4a-hydroxy-3-methyl-7-methylidene-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-9-yl] N-[2-[[(2S)-2-acetamido-3-(4-hydroxyphenyl)propanoyl]amino]ethyl]-N-methylcarbamate?

The canonical SMILES for [(4S,4aS,7aS,12bS)-3-(cyclopropylmethyl)-4a-hydroxy-3-methyl-7-methylidene-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-9-yl] N-[2-[[(2S)-2-acetamido-3-(4-hydroxyphenyl)propanoyl]amino]ethyl]-N-methylcarbamate is C=C1CC[C@@]2(O)[C@@H]3Cc4ccc(OC(=O)N(C)CCNC(=O)[C@H](Cc5ccc(O)cc5)NC(C)=O)c5c4[C@@]2(CC[N+]3(C)CC2CC2)[C@H]1O5.

What is the InChIKey of [(4S,4aS,7aS,12bS)-3-(cyclopropylmethyl)-4a-hydroxy-3-methyl-7-methylidene-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-9-yl] N-[2-[[(2S)-2-acetamido-3-(4-hydroxyphenyl)propanoyl]amino]ethyl]-N-methylcarbamate?

The InChIKey is BYFLNVZYARUJPV-YIFKIAQASA-O. The full InChI is InChI=1S/C37H46N4O7/c1-22-13-14-37(46)30-20-26-9-12-29(32-31(26)36(37,33(22)48-32)15-18-41(30,4)21-25-5-6-25)47-35(45)40(3)17-16-38-34(44)28(39-23(2)42)19-24-7-10-27(43)11-8-24/h7-12,25,28,30,33,46H,1,5-6,13-21H2,2-4H3,(H2-,38,39,42,43,44)/p+1/t28-,30-,33-,36-,37+,41?/m0/s1.

What are the key properties of [(4S,4aS,7aS,12bS)-3-(cyclopropylmethyl)-4a-hydroxy-3-methyl-7-methylidene-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-9-yl] N-[2-[[(2S)-2-acetamido-3-(4-hydroxyphenyl)propanoyl]amino]ethyl]-N-methylcarbamate?

[(4S,4aS,7aS,12bS)-3-(cyclopropylmethyl)-4a-hydroxy-3-methyl-7-methylidene-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-9-yl] N-[2-[[(2S)-2-acetamido-3-(4-hydroxyphenyl)propanoyl]amino]ethyl]-N-methylcarbamate has a molecular weight of 659.80 g/mol, XLogP of 2.95, 10 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(4S,4aS,7aS,12bS)-3-(cyclopropylmethyl)-4a-hydroxy-3-methyl-7-methylidene-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-9-yl] N-[2-[[(2S)-2-acetamido-3-(4-hydroxyphenyl)propanoyl]amino]ethyl]-N-methylcarbamate is sourced from PubChem (CID 58241803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).