(1S,2R)-2-[(2S)-8-[5-[2-[3-[(2R)-2-[(5aR,8aS,9S)-9-[(1R)-4-hydroxy-1-[[(2S)-2-hydroxypropyl]amino]butyl]-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-3-id-2-yl]-2-aminooctyl]-6-(hydroxymethyl)-1,2-dihydronaphthalen-1-ol

C53H75N3O9 — CID 163180898

About (1S,2R)-2-[(2S)-8-[5-[2-[3-[(2R)-2-[(5aR,8aS,9S)-9-[(1R)-4-hydroxy-1-[[(2S)-2-hydroxypropyl]amino]butyl]-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-3-id-2-yl]-2-aminooctyl]-6-(hydroxymethyl)-1,2-dihydronaphthalen-1-ol

(1S,2R)-2-[(2S)-8-[5-[2-[3-[(2R)-2-[(5aR,8aS,9S)-9-[(1R)-4-hydroxy-1-[[(2S)-2-hydroxypropyl]amino]butyl]-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-3-id-2-yl]-2-aminooctyl]-6-(hydroxymethyl)-1,2-dihydronaphthalen-1-ol (PubChem CID 163180898) has the molecular formula C53H75N3O9 and a molecular weight of 898.19 g/mol. Its IUPAC name is (1S,2R)-2-[(2S)-8-[5-[2-[3-[(2R)-2-[(5aR,8aS,9S)-9-[(1R)-4-hydroxy-1-[[(2S)-2-hydroxypropyl]amino]butyl]-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-3-id-2-yl]-2-aminooctyl]-6-(hydroxymethyl)-1,2-dihydronaphthalen-1-ol.

Molecular Properties

• Compound Name: (1S,2R)-2-[(2S)-8-[5-[2-[3-[(2R)-2-[(5aR,8aS,9S)-9-[(1R)-4-hydroxy-1-[[(2S)-2-hydroxypropyl]amino]butyl]-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-3-id-2-yl]-2-aminooctyl]-6-(hydroxymethyl)-1,2-dihydronaphthalen-1-ol
• PubChem CID: 163180898
• Molecular Formula: C53H75N3O9
• Molecular Weight: 898.19 g/mol
• Exact Mass: 897.55
• IUPAC Name: (1S,2R)-2-[(2S)-8-[5-[2-[3-[(2R)-2-[(5aR,8aS,9S)-9-[(1R)-4-hydroxy-1-[[(2S)-2-hydroxypropyl]amino]butyl]-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-3-id-2-yl]-2-aminooctyl]-6-(hydroxymethyl)-1,2-dihydronaphthalen-1-ol
• SMILES: C[C@H](O)CN[C@H](CCCO)[C@@H]1C2=C[C+]([C@@H](O)COc3cc(CCC4=C[C-](CO)C(CCCCCC[C@H](N)C[C@@H]5C=Cc6cc(CO)ccc6[C@H]5O)O4)ccc3O)N=C2CC[C@H]2CCC[C@@H]21
• InChI: InChI=1S/C53H75N3O9/c1-33(60)29-55-46(11-7-23-57)52-42-10-6-8-36(42)18-21-45-44(52)28-47(56-45)49(62)32-64-51-25-34(15-22-48(51)61)13-19-41-27-39(31-59)50(65-41)12-5-3-2-4-9-40(54)26-38-17-16-37-24-35(30-58)14-20-43(37)53(38)63/h14-17,20,22,24-25,27-28,33,36,38,40,42,46,49-50,52-53,55,57-63H,2-13,18-19,21,23,26,29-32,54H2,1H3/t33-,36+,38-,40-,42-,46+,49-,50?,52-,53-/m0/s1
• InChIKey: ZBIOINADUUVKRR-MCSHWUMKSA-N
• XLogP: 6.69
• TPSA: 210.48 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 12
• Rotatable Bonds: 25
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	898.19
LogP ≤ 5	6.69
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	12

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-[(1R)-4-hydroxy-1-[[(2S)-2-hydroxypropyl]amino]butyl]-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-3-id-2-yl]-2-aminooctyl]-6-(hydroxymethyl)-1,2-dihydronaphthalen-1-ol?

The IUPAC name of (1S,2R)-2-[(2S)-8-[5-[2-[3-[(2R)-2-[(5aR,8aS,9S)-9-[(1R)-4-hydroxy-1-[[(2S)-2-hydroxypropyl]amino]butyl]-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-3-id-2-yl]-2-aminooctyl]-6-(hydroxymethyl)-1,2-dihydronaphthalen-1-ol (CID 163180898) is (1S,2R)-2-[(2S)-8-[5-[2-[3-[(2R)-2-[(5aR,8aS,9S)-9-[(1R)-4-hydroxy-1-[[(2S)-2-hydroxypropyl]amino]butyl]-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-3-id-2-yl]-2-aminooctyl]-6-(hydroxymethyl)-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-[(1R)-4-hydroxy-1-[[(2S)-2-hydroxypropyl]amino]butyl]-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-3-id-2-yl]-2-aminooctyl]-6-(hydroxymethyl)-1,2-dihydronaphthalen-1-ol?

The canonical SMILES for (1S,2R)-2-[(2S)-8-[5-[2-[3-[(2R)-2-[(5aR,8aS,9S)-9-[(1R)-4-hydroxy-1-[[(2S)-2-hydroxypropyl]amino]butyl]-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-3-id-2-yl]-2-aminooctyl]-6-(hydroxymethyl)-1,2-dihydronaphthalen-1-ol is C[C@H](O)CN[C@H](CCCO)[C@@H]1C2=C[C+]([C@@H](O)COc3cc(CCC4=C[C-](CO)C(CCCCCC[C@H](N)C[C@@H]5C=Cc6cc(CO)ccc6[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-[(1R)-4-hydroxy-1-[[(2S)-2-hydroxypropyl]amino]butyl]-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-3-id-2-yl]-2-aminooctyl]-6-(hydroxymethyl)-1,2-dihydronaphthalen-1-ol?

The InChIKey is ZBIOINADUUVKRR-MCSHWUMKSA-N. The full InChI is InChI=1S/C53H75N3O9/c1-33(60)29-55-46(11-7-23-57)52-42-10-6-8-36(42)18-21-45-44(52)28-47(56-45)49(62)32-64-51-25-34(15-22-48(51)61)13-19-41-27-39(31-59)50(65-41)12-5-3-2-4-9-40(54)26-38-17-16-37-24-35(30-58)14-20-43(37)53(38)63/h14-17,20,22,24-25,27-28,33,36,38,40,42,46,49-50,52-53,55,57-63H,2-13,18-19,21,23,26,29-32,54H2,1H3/t33-,36+,38-,40-,42-,46+,49-,50?,52-,53-/m0/s1.

What are the key properties of (1S,2R)-2-[(2S)-8-[5-[2-[3-[(2R)-2-[(5aR,8aS,9S)-9-[(1R)-4-hydroxy-1-[[(2S)-2-hydroxypropyl]amino]butyl]-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-3-id-2-yl]-2-aminooctyl]-6-(hydroxymethyl)-1,2-dihydronaphthalen-1-ol?

(1S,2R)-2-[(2S)-8-[5-[2-[3-[(2R)-2-[(5aR,8aS,9S)-9-[(1R)-4-hydroxy-1-[[(2S)-2-hydroxypropyl]amino]butyl]-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-3-id-2-yl]-2-aminooctyl]-6-(hydroxymethyl)-1,2-dihydronaphthalen-1-ol has a molecular weight of 898.19 g/mol, XLogP of 6.69, 25 rotatable bonds, 9 hydrogen bond donors, and 12 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-[(1R)-4-hydroxy-1-[[(2S)-2-hydroxypropyl]amino]butyl]-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-3-id-2-yl]-2-aminooctyl]-6-(hydroxymethyl)-1,2-dihydronaphthalen-1-ol is sourced from PubChem (CID 163180898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).