(4S)-4-[[(3R,4S,4aS,7aR,12bS)-3-(cyclopropylmethyl)-4a,9-dihydroxy-3-methyl-7-oxo-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-10-yl]oxyamino]-5-oxopentanoic acid

C26H33N2O8+ — CID 58380499

About (4S)-4-[[(3R,4S,4aS,7aR,12bS)-3-(cyclopropylmethyl)-4a,9-dihydroxy-3-methyl-7-oxo-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-10-yl]oxyamino]-5-oxopentanoic acid

(4S)-4-[[(3R,4S,4aS,7aR,12bS)-3-(cyclopropylmethyl)-4a,9-dihydroxy-3-methyl-7-oxo-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-10-yl]oxyamino]-5-oxopentanoic acid (PubChem CID 58380499) has the molecular formula C26H33N2O8+ and a molecular weight of 501.56 g/mol. Its IUPAC name is (4S)-4-[[(3R,4S,4aS,7aR,12bS)-3-(cyclopropylmethyl)-4a,9-dihydroxy-3-methyl-7-oxo-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-10-yl]oxyamino]-5-oxopentanoic acid.

Molecular Properties

• Compound Name: (4S)-4-[[(3R,4S,4aS,7aR,12bS)-3-(cyclopropylmethyl)-4a,9-dihydroxy-3-methyl-7-oxo-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-10-yl]oxyamino]-5-oxopentanoic acid
• PubChem CID: 58380499
• Molecular Formula: C26H33N2O8+
• Molecular Weight: 501.56 g/mol
• Exact Mass: 501.22
• IUPAC Name: (4S)-4-[[(3R,4S,4aS,7aR,12bS)-3-(cyclopropylmethyl)-4a,9-dihydroxy-3-methyl-7-oxo-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-10-yl]oxyamino]-5-oxopentanoic acid
• SMILES: C[N@+]1(CC2CC2)CC[C@]23c4c5cc(ON[C@H](C=O)CCC(=O)O)c(O)c4O[C@H]2C(=O)CC[C@@]3(O)[C@@H]1C5
• InChI: InChI=1S/C26H32N2O8/c1-28(12-14-2-3-14)9-8-25-21-15-10-18(36-27-16(13-29)4-5-20(31)32)22(33)23(21)35-24(25)17(30)6-7-26(25,34)19(28)11-15/h10,13-14,16,19,24,27,34H,2-9,11-12H2,1H3,(H-,31,32,33)/p+1/t16-,19-,24-,25-,26+,28+/m0/s1
• InChIKey: ANCVALAHDMLTPE-VCQDFIERSA-O
• XLogP: 0.99
• TPSA: 142.39 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	501.56
LogP ≤ 5	0.99
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (4S)-4-[[(3R,4S,4aS,7aR,12bS)-3-(cyclopropylmethyl)-4a,9-dihydroxy-3-methyl-7-oxo-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-10-yl]oxyamino]-5-oxopentanoic acid?

The IUPAC name of (4S)-4-[[(3R,4S,4aS,7aR,12bS)-3-(cyclopropylmethyl)-4a,9-dihydroxy-3-methyl-7-oxo-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-10-yl]oxyamino]-5-oxopentanoic acid (CID 58380499) is (4S)-4-[[(3R,4S,4aS,7aR,12bS)-3-(cyclopropylmethyl)-4a,9-dihydroxy-3-methyl-7-oxo-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-10-yl]oxyamino]-5-oxopentanoic acid.

What is the SMILES notation for (4S)-4-[[(3R,4S,4aS,7aR,12bS)-3-(cyclopropylmethyl)-4a,9-dihydroxy-3-methyl-7-oxo-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-10-yl]oxyamino]-5-oxopentanoic acid?

The canonical SMILES for (4S)-4-[[(3R,4S,4aS,7aR,12bS)-3-(cyclopropylmethyl)-4a,9-dihydroxy-3-methyl-7-oxo-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-10-yl]oxyamino]-5-oxopentanoic acid is C[N@+]1(CC2CC2)CC[C@]23c4c5cc(ON[C@H](C=O)CCC(=O)O)c(O)c4O[C@H]2C(=O)CC[C@@]3(O)[C@@H]1C5.

What is the InChIKey of (4S)-4-[[(3R,4S,4aS,7aR,12bS)-3-(cyclopropylmethyl)-4a,9-dihydroxy-3-methyl-7-oxo-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-10-yl]oxyamino]-5-oxopentanoic acid?

The InChIKey is ANCVALAHDMLTPE-VCQDFIERSA-O. The full InChI is InChI=1S/C26H32N2O8/c1-28(12-14-2-3-14)9-8-25-21-15-10-18(36-27-16(13-29)4-5-20(31)32)22(33)23(21)35-24(25)17(30)6-7-26(25,34)19(28)11-15/h10,13-14,16,19,24,27,34H,2-9,11-12H2,1H3,(H-,31,32,33)/p+1/t16-,19-,24-,25-,26+,28+/m0/s1.

What are the key properties of (4S)-4-[[(3R,4S,4aS,7aR,12bS)-3-(cyclopropylmethyl)-4a,9-dihydroxy-3-methyl-7-oxo-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-10-yl]oxyamino]-5-oxopentanoic acid?

(4S)-4-[[(3R,4S,4aS,7aR,12bS)-3-(cyclopropylmethyl)-4a,9-dihydroxy-3-methyl-7-oxo-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-10-yl]oxyamino]-5-oxopentanoic acid has a molecular weight of 501.56 g/mol, XLogP of 0.99, 9 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (4S)-4-[[(3R,4S,4aS,7aR,12bS)-3-(cyclopropylmethyl)-4a,9-dihydroxy-3-methyl-7-oxo-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-10-yl]oxyamino]-5-oxopentanoic acid is sourced from PubChem (CID 58380499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).