(3S)-4-amino-1-[(1S,2S,3R,4R,5S)-5-amino-3-[(2S,3R,4S,5R)-4-[(2R,3R,4R,5S,6S)-3-amino-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl]oxy-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-4-[[(2R,3R,6S)-3-amino-6-[[(4-hydroxypiperidin-4-yl)methylamino]methyl]-3,6-dihydro-2H-pyran-2-yl]oxy]-2-hydroxycyclohexyl]-3-hydroxybutan-2-one

C33H61N7O14 — CID 58520825

About (3S)-4-amino-1-[(1S,2S,3R,4R,5S)-5-amino-3-[(2S,3R,4S,5R)-4-[(2R,3R,4R,5S,6S)-3-amino-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl]oxy-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-4-[[(2R,3R,6S)-3-amino-6-[[(4-hydroxypiperidin-4-yl)methylamino]methyl]-3,6-dihydro-2H-pyran-2-yl]oxy]-2-hydroxycyclohexyl]-3-hydroxybutan-2-one

(3S)-4-amino-1-[(1S,2S,3R,4R,5S)-5-amino-3-[(2S,3R,4S,5R)-4-[(2R,3R,4R,5S,6S)-3-amino-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl]oxy-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-4-[[(2R,3R,6S)-3-amino-6-[[(4-hydroxypiperidin-4-yl)methylamino]methyl]-3,6-dihydro-2H-pyran-2-yl]oxy]-2-hydroxycyclohexyl]-3-hydroxybutan-2-one (PubChem CID 58520825) has the molecular formula C33H61N7O14 and a molecular weight of 779.89 g/mol. Its IUPAC name is (3S)-4-amino-1-[(1S,2S,3R,4R,5S)-5-amino-3-[(2S,3R,4S,5R)-4-[(2R,3R,4R,5S,6S)-3-amino-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl]oxy-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-4-[[(2R,3R,6S)-3-amino-6-[[(4-hydroxypiperidin-4-yl)methylamino]methyl]-3,6-dihydro-2H-pyran-2-yl]oxy]-2-hydroxycyclohexyl]-3-hydroxybutan-2-one.

Molecular Properties

• Compound Name: (3S)-4-amino-1-[(1S,2S,3R,4R,5S)-5-amino-3-[(2S,3R,4S,5R)-4-[(2R,3R,4R,5S,6S)-3-amino-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl]oxy-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-4-[[(2R,3R,6S)-3-amino-6-[[(4-hydroxypiperidin-4-yl)methylamino]methyl]-3,6-dihydro-2H-pyran-2-yl]oxy]-2-hydroxycyclohexyl]-3-hydroxybutan-2-one
• PubChem CID: 58520825
• Molecular Formula: C33H61N7O14
• Molecular Weight: 779.89 g/mol
• Exact Mass: 779.43
• IUPAC Name: (3S)-4-amino-1-[(1S,2S,3R,4R,5S)-5-amino-3-[(2S,3R,4S,5R)-4-[(2R,3R,4R,5S,6S)-3-amino-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl]oxy-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-4-[[(2R,3R,6S)-3-amino-6-[[(4-hydroxypiperidin-4-yl)methylamino]methyl]-3,6-dihydro-2H-pyran-2-yl]oxy]-2-hydroxycyclohexyl]-3-hydroxybutan-2-one
• SMILES: NC[C@@H]1O[C@H](O[C@H]2[C@@H](O)[C@H](O[C@@H]3[C@@H](O)[C@H](CC(=O)[C@@H](O)CN)C[C@H](N)[C@H]3O[C@H]3O[C@H](CNCC4(O)CCNCC4)C=C[C@H]3N)O[C@@H]2CO)[C@H](N)[C@@H](O)[C@@H]1O
• InChI: InChI=1S/C33H61N7O14/c34-9-19(43)18(42)8-14-7-17(37)27(52-30-16(36)2-1-15(49-30)11-40-13-33(48)3-5-39-6-4-33)29(23(14)44)54-32-26(47)28(21(12-41)51-32)53-31-22(38)25(46)24(45)20(10-35)50-31/h1-2,14-17,19-32,39-41,43-48H,3-13,34-38H2/t14-,15-,16+,17-,19-,20-,21+,22+,23-,24+,25+,26+,27+,28+,29+,30+,31+,32-/m0/s1
• InChIKey: LJHSQOWACPQMQX-BLCIRFPRSA-N
• XLogP: -7.75
• TPSA: 368.22 Ų
• H-Bond Donors: 14
• H-Bond Acceptors: 21
• Rotatable Bonds: 16
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	779.89
LogP ≤ 5	-7.75
H-Bond Donors ≤ 5	14
H-Bond Acceptors ≤ 10	21

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3S)-4-amino-1-[(1S,2S,3R,4R,5S)-5-amino-3-[(2S,3R,4S,5R)-4-[(2R,3R,4R,5S,6S)-3-amino-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl]oxy-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-4-[[(2R,3R,6S)-3-amino-6-[[(4-hydroxypiperidin-4-yl)methylamino]methyl]-3,6-dihydro-2H-pyran-2-yl]oxy]-2-hydroxycyclohexyl]-3-hydroxybutan-2-one?

The IUPAC name of (3S)-4-amino-1-[(1S,2S,3R,4R,5S)-5-amino-3-[(2S,3R,4S,5R)-4-[(2R,3R,4R,5S,6S)-3-amino-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl]oxy-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-4-[[(2R,3R,6S)-3-amino-6-[[(4-hydroxypiperidin-4-yl)methylamino]methyl]-3,6-dihydro-2H-pyran-2-yl]oxy]-2-hydroxycyclohexyl]-3-hydroxybutan-2-one (CID 58520825) is (3S)-4-amino-1-[(1S,2S,3R,4R,5S)-5-amino-3-[(2S,3R,4S,5R)-4-[(2R,3R,4R,5S,6S)-3-amino-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl]oxy-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-4-[[(2R,3R,6S)-3-amino-6-[[(4-hydroxypiperidin-4-yl)methylamino]methyl]-3,6-dihydro-2H-pyran-2-yl]oxy]-2-hydroxycyclohexyl]-3-hydroxybutan-2-one.

What is the SMILES notation for (3S)-4-amino-1-[(1S,2S,3R,4R,5S)-5-amino-3-[(2S,3R,4S,5R)-4-[(2R,3R,4R,5S,6S)-3-amino-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl]oxy-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-4-[[(2R,3R,6S)-3-amino-6-[[(4-hydroxypiperidin-4-yl)methylamino]methyl]-3,6-dihydro-2H-pyran-2-yl]oxy]-2-hydroxycyclohexyl]-3-hydroxybutan-2-one?

The canonical SMILES for (3S)-4-amino-1-[(1S,2S,3R,4R,5S)-5-amino-3-[(2S,3R,4S,5R)-4-[(2R,3R,4R,5S,6S)-3-amino-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl]oxy-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-4-[[(2R,3R,6S)-3-amino-6-[[(4-hydroxypiperidin-4-yl)methylamino]methyl]-3,6-dihydro-2H-pyran-2-yl]oxy]-2-hydroxycyclohexyl]-3-hydroxybutan-2-one is NC[C@@H]1O[C@H](O[C@H]2[C@@H](O)[C@H](O[C@@H]3[C@@H](O)[C@H](CC(=O)[C@@H](O)CN)C[C@H](N)[C@H]3O[C@H]3O[C@H](CNCC4(O)CCNCC4)C=C[C@H]3N)O[C@@H]2CO)[C@H](N)[C@@H](O)[C@@H]1O.

What is the InChIKey of (3S)-4-amino-1-[(1S,2S,3R,4R,5S)-5-amino-3-[(2S,3R,4S,5R)-4-[(2R,3R,4R,5S,6S)-3-amino-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl]oxy-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-4-[[(2R,3R,6S)-3-amino-6-[[(4-hydroxypiperidin-4-yl)methylamino]methyl]-3,6-dihydro-2H-pyran-2-yl]oxy]-2-hydroxycyclohexyl]-3-hydroxybutan-2-one?

The InChIKey is LJHSQOWACPQMQX-BLCIRFPRSA-N. The full InChI is InChI=1S/C33H61N7O14/c34-9-19(43)18(42)8-14-7-17(37)27(52-30-16(36)2-1-15(49-30)11-40-13-33(48)3-5-39-6-4-33)29(23(14)44)54-32-26(47)28(21(12-41)51-32)53-31-22(38)25(46)24(45)20(10-35)50-31/h1-2,14-17,19-32,39-41,43-48H,3-13,34-38H2/t14-,15-,16+,17-,19-,20-,21+,22+,23-,24+,25+,26+,27+,28+,29+,30+,31+,32-/m0/s1.

What are the key properties of (3S)-4-amino-1-[(1S,2S,3R,4R,5S)-5-amino-3-[(2S,3R,4S,5R)-4-[(2R,3R,4R,5S,6S)-3-amino-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl]oxy-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-4-[[(2R,3R,6S)-3-amino-6-[[(4-hydroxypiperidin-4-yl)methylamino]methyl]-3,6-dihydro-2H-pyran-2-yl]oxy]-2-hydroxycyclohexyl]-3-hydroxybutan-2-one?

(3S)-4-amino-1-[(1S,2S,3R,4R,5S)-5-amino-3-[(2S,3R,4S,5R)-4-[(2R,3R,4R,5S,6S)-3-amino-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl]oxy-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-4-[[(2R,3R,6S)-3-amino-6-[[(4-hydroxypiperidin-4-yl)methylamino]methyl]-3,6-dihydro-2H-pyran-2-yl]oxy]-2-hydroxycyclohexyl]-3-hydroxybutan-2-one has a molecular weight of 779.89 g/mol, XLogP of -7.75, 16 rotatable bonds, 14 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-4-amino-1-[(1S,2S,3R,4R,5S)-5-amino-3-[(2S,3R,4S,5R)-4-[(2R,3R,4R,5S,6S)-3-amino-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl]oxy-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-4-[[(2R,3R,6S)-3-amino-6-[[(4-hydroxypiperidin-4-yl)methylamino]methyl]-3,6-dihydro-2H-pyran-2-yl]oxy]-2-hydroxycyclohexyl]-3-hydroxybutan-2-one is sourced from PubChem (CID 58520825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).