(1S,2R)-2-[(2S)-8-[5-[2-[3-[(2R)-2-[(5aR,8aS,9S)-9-[[[(2S)-2-hydroxypropyl]amino]methyl]-4,5,5a,6,7,8,8a,9-octahydroazuleno[6,5-b]pyrrol-2-ylium-2-yl]-2-hydroxyethoxy]-4-hydroxyphenyl]ethyl]-3-(hydroxymethyl)-2H-furan-5-id-2-yl]-2-aminooctyl]-1,2-dihydronaphthalen-1-ol

C49H67N3O7 — CID 163124666

About (1S,2R)-2-[(2S)-8-[5-[2-[3-[(2R)-2-[(5aR,8aS,9S)-9-[[[(2S)-2-hydroxypropyl]amino]methyl]-4,5,5a,6,7,8,8a,9-octahydroazuleno[6,5-b]pyrrol-2-ylium-2-yl]-2-hydroxyethoxy]-4-hydroxyphenyl]ethyl]-3-(hydroxymethyl)-2H-furan-5-id-2-yl]-2-aminooctyl]-1,2-dihydronaphthalen-1-ol

(1S,2R)-2-[(2S)-8-[5-[2-[3-[(2R)-2-[(5aR,8aS,9S)-9-[[[(2S)-2-hydroxypropyl]amino]methyl]-4,5,5a,6,7,8,8a,9-octahydroazuleno[6,5-b]pyrrol-2-ylium-2-yl]-2-hydroxyethoxy]-4-hydroxyphenyl]ethyl]-3-(hydroxymethyl)-2H-furan-5-id-2-yl]-2-aminooctyl]-1,2-dihydronaphthalen-1-ol (PubChem CID 163124666) has the molecular formula C49H67N3O7 and a molecular weight of 810.09 g/mol. Its IUPAC name is (1S,2R)-2-[(2S)-8-[5-[2-[3-[(2R)-2-[(5aR,8aS,9S)-9-[[[(2S)-2-hydroxypropyl]amino]methyl]-4,5,5a,6,7,8,8a,9-octahydroazuleno[6,5-b]pyrrol-2-ylium-2-yl]-2-hydroxyethoxy]-4-hydroxyphenyl]ethyl]-3-(hydroxymethyl)-2H-furan-5-id-2-yl]-2-aminooctyl]-1,2-dihydronaphthalen-1-ol.

Molecular Properties

• Compound Name: (1S,2R)-2-[(2S)-8-[5-[2-[3-[(2R)-2-[(5aR,8aS,9S)-9-[[[(2S)-2-hydroxypropyl]amino]methyl]-4,5,5a,6,7,8,8a,9-octahydroazuleno[6,5-b]pyrrol-2-ylium-2-yl]-2-hydroxyethoxy]-4-hydroxyphenyl]ethyl]-3-(hydroxymethyl)-2H-furan-5-id-2-yl]-2-aminooctyl]-1,2-dihydronaphthalen-1-ol
• PubChem CID: 163124666
• Molecular Formula: C49H67N3O7
• Molecular Weight: 810.09 g/mol
• Exact Mass: 809.50
• IUPAC Name: (1S,2R)-2-[(2S)-8-[5-[2-[3-[(2R)-2-[(5aR,8aS,9S)-9-[[[(2S)-2-hydroxypropyl]amino]methyl]-4,5,5a,6,7,8,8a,9-octahydroazuleno[6,5-b]pyrrol-2-ylium-2-yl]-2-hydroxyethoxy]-4-hydroxyphenyl]ethyl]-3-(hydroxymethyl)-2H-furan-5-id-2-yl]-2-aminooctyl]-1,2-dihydronaphthalen-1-ol
• SMILES: C[C@H](O)CNC[C@@H]1C2=C[C+]([C@@H](O)COc3cc(CC[C-]4C=C(CO)C(CCCCCC[C@H](N)C[C@@H]5C=Cc6ccccc6[C@H]5O)O4)ccc3O)N=C2CC[C@H]2CCC[C@@H]21
• InChI: InChI=1S/C49H67N3O7/c1-31(54)27-51-28-42-39-13-8-10-33(39)19-21-43-41(42)26-44(52-43)46(56)30-58-48-23-32(16-22-45(48)55)15-20-38-25-36(29-53)47(59-38)14-5-3-2-4-11-37(50)24-35-18-17-34-9-6-7-12-40(34)49(35)57/h6-7,9,12,16-18,22-23,25-26,31,33,35,37,39,42,46-47,49,51,53-57H,2-5,8,10-11,13-15,19-21,24,27-30,50H2,1H3/t31-,33+,35-,37-,39-,42-,46-,47?,49-/m0/s1
• InChIKey: CUXXPYCRKHIXJP-AJSFYAIMSA-N
• XLogP: 7.06
• TPSA: 170.02 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 10
• Rotatable Bonds: 21
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	810.09
LogP ≤ 5	7.06
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (1S,2R)-2-[(2S)-8-[5-[2-[3-[(2R)-2-[(5aR,8aS,9S)-9-[[[(2S)-2-hydroxypropyl]amino]methyl]-4,5,5a,6,7,8,8a,9-octahydroazuleno[6,5-b]pyrrol-2-ylium-2-yl]-2-hydroxyethoxy]-4-hydroxyphenyl]ethyl]-3-(hydroxymethyl)-2H-furan-5-id-2-yl]-2-aminooctyl]-1,2-dihydronaphthalen-1-ol?

The IUPAC name of (1S,2R)-2-[(2S)-8-[5-[2-[3-[(2R)-2-[(5aR,8aS,9S)-9-[[[(2S)-2-hydroxypropyl]amino]methyl]-4,5,5a,6,7,8,8a,9-octahydroazuleno[6,5-b]pyrrol-2-ylium-2-yl]-2-hydroxyethoxy]-4-hydroxyphenyl]ethyl]-3-(hydroxymethyl)-2H-furan-5-id-2-yl]-2-aminooctyl]-1,2-dihydronaphthalen-1-ol (CID 163124666) is (1S,2R)-2-[(2S)-8-[5-[2-[3-[(2R)-2-[(5aR,8aS,9S)-9-[[[(2S)-2-hydroxypropyl]amino]methyl]-4,5,5a,6,7,8,8a,9-octahydroazuleno[6,5-b]pyrrol-2-ylium-2-yl]-2-hydroxyethoxy]-4-hydroxyphenyl]ethyl]-3-(hydroxymethyl)-2H-furan-5-id-2-yl]-2-aminooctyl]-1,2-dihydronaphthalen-1-ol.

What is the SMILES notation for (1S,2R)-2-[(2S)-8-[5-[2-[3-[(2R)-2-[(5aR,8aS,9S)-9-[[[(2S)-2-hydroxypropyl]amino]methyl]-4,5,5a,6,7,8,8a,9-octahydroazuleno[6,5-b]pyrrol-2-ylium-2-yl]-2-hydroxyethoxy]-4-hydroxyphenyl]ethyl]-3-(hydroxymethyl)-2H-furan-5-id-2-yl]-2-aminooctyl]-1,2-dihydronaphthalen-1-ol?

The canonical SMILES for (1S,2R)-2-[(2S)-8-[5-[2-[3-[(2R)-2-[(5aR,8aS,9S)-9-[[[(2S)-2-hydroxypropyl]amino]methyl]-4,5,5a,6,7,8,8a,9-octahydroazuleno[6,5-b]pyrrol-2-ylium-2-yl]-2-hydroxyethoxy]-4-hydroxyphenyl]ethyl]-3-(hydroxymethyl)-2H-furan-5-id-2-yl]-2-aminooctyl]-1,2-dihydronaphthalen-1-ol is C[C@H](O)CNC[C@@H]1C2=C[C+]([C@@H](O)COc3cc(CC[C-]4C=C(CO)C(CCCCCC[C@H](N)C[C@@H]5C=Cc6ccccc6[C@H]5O)O4)ccc3O)N=C2CC[C@H]2CCC[C@@H]21.

What is the InChIKey of (1S,2R)-2-[(2S)-8-[5-[2-[3-[(2R)-2-[(5aR,8aS,9S)-9-[[[(2S)-2-hydroxypropyl]amino]methyl]-4,5,5a,6,7,8,8a,9-octahydroazuleno[6,5-b]pyrrol-2-ylium-2-yl]-2-hydroxyethoxy]-4-hydroxyphenyl]ethyl]-3-(hydroxymethyl)-2H-furan-5-id-2-yl]-2-aminooctyl]-1,2-dihydronaphthalen-1-ol?

The InChIKey is CUXXPYCRKHIXJP-AJSFYAIMSA-N. The full InChI is InChI=1S/C49H67N3O7/c1-31(54)27-51-28-42-39-13-8-10-33(39)19-21-43-41(42)26-44(52-43)46(56)30-58-48-23-32(16-22-45(48)55)15-20-38-25-36(29-53)47(59-38)14-5-3-2-4-11-37(50)24-35-18-17-34-9-6-7-12-40(34)49(35)57/h6-7,9,12,16-18,22-23,25-26,31,33,35,37,39,42,46-47,49,51,53-57H,2-5,8,10-11,13-15,19-21,24,27-30,50H2,1H3/t31-,33+,35-,37-,39-,42-,46-,47?,49-/m0/s1.

What are the key properties of (1S,2R)-2-[(2S)-8-[5-[2-[3-[(2R)-2-[(5aR,8aS,9S)-9-[[[(2S)-2-hydroxypropyl]amino]methyl]-4,5,5a,6,7,8,8a,9-octahydroazuleno[6,5-b]pyrrol-2-ylium-2-yl]-2-hydroxyethoxy]-4-hydroxyphenyl]ethyl]-3-(hydroxymethyl)-2H-furan-5-id-2-yl]-2-aminooctyl]-1,2-dihydronaphthalen-1-ol?

(1S,2R)-2-[(2S)-8-[5-[2-[3-[(2R)-2-[(5aR,8aS,9S)-9-[[[(2S)-2-hydroxypropyl]amino]methyl]-4,5,5a,6,7,8,8a,9-octahydroazuleno[6,5-b]pyrrol-2-ylium-2-yl]-2-hydroxyethoxy]-4-hydroxyphenyl]ethyl]-3-(hydroxymethyl)-2H-furan-5-id-2-yl]-2-aminooctyl]-1,2-dihydronaphthalen-1-ol has a molecular weight of 810.09 g/mol, XLogP of 7.06, 21 rotatable bonds, 7 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,2R)-2-[(2S)-8-[5-[2-[3-[(2R)-2-[(5aR,8aS,9S)-9-[[[(2S)-2-hydroxypropyl]amino]methyl]-4,5,5a,6,7,8,8a,9-octahydroazuleno[6,5-b]pyrrol-2-ylium-2-yl]-2-hydroxyethoxy]-4-hydroxyphenyl]ethyl]-3-(hydroxymethyl)-2H-furan-5-id-2-yl]-2-aminooctyl]-1,2-dihydronaphthalen-1-ol is sourced from PubChem (CID 163124666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).