(2S,4S,5R)-3-amino-2-[(3S,4R,6S)-6-[(3S,4R)-5-amino-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4-hydroxy-5-[2-[[3-hydroxy-3-(2-methoxyethoxy)propyl]amino]ethylamino]-2-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)-5-methyloxan-4-ol

C27H54N4O14 — CID 118297823

About (2S,4S,5R)-3-amino-2-[(3S,4R,6S)-6-[(3S,4R)-5-amino-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4-hydroxy-5-[2-[[3-hydroxy-3-(2-methoxyethoxy)propyl]amino]ethylamino]-2-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)-5-methyloxan-4-ol

(2S,4S,5R)-3-amino-2-[(3S,4R,6S)-6-[(3S,4R)-5-amino-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4-hydroxy-5-[2-[[3-hydroxy-3-(2-methoxyethoxy)propyl]amino]ethylamino]-2-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)-5-methyloxan-4-ol (PubChem CID 118297823) has the molecular formula C27H54N4O14 and a molecular weight of 658.74 g/mol. Its IUPAC name is (2S,4S,5R)-3-amino-2-[(3S,4R,6S)-6-[(3S,4R)-5-amino-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4-hydroxy-5-[2-[[3-hydroxy-3-(2-methoxyethoxy)propyl]amino]ethylamino]-2-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)-5-methyloxan-4-ol.

Molecular Properties

• Compound Name: (2S,4S,5R)-3-amino-2-[(3S,4R,6S)-6-[(3S,4R)-5-amino-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4-hydroxy-5-[2-[[3-hydroxy-3-(2-methoxyethoxy)propyl]amino]ethylamino]-2-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)-5-methyloxan-4-ol
• PubChem CID: 118297823
• Molecular Formula: C27H54N4O14
• Molecular Weight: 658.74 g/mol
• Exact Mass: 658.36
• IUPAC Name: (2S,4S,5R)-3-amino-2-[(3S,4R,6S)-6-[(3S,4R)-5-amino-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4-hydroxy-5-[2-[[3-hydroxy-3-(2-methoxyethoxy)propyl]amino]ethylamino]-2-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)-5-methyloxan-4-ol
• SMILES: COCCOC(O)CCNCCNC1[C@H](O[C@@H]2C(CO)OCC(N)[C@H]2O)OC(CO)[C@@H](O[C@@H]2OC(CO)[C@H](C)[C@H](O)C2N)[C@@H]1O
• InChI: InChI=1S/C27H54N4O14/c1-13-15(9-32)42-26(19(29)21(13)36)44-25-17(11-34)43-27(45-24-16(10-33)41-12-14(28)22(24)37)20(23(25)38)31-6-5-30-4-3-18(35)40-8-7-39-2/h13-27,30-38H,3-12,28-29H2,1-2H3/t13-,14?,15?,16?,17?,18?,19?,20?,21-,22+,23+,24+,25+,26-,27-/m0/s1
• InChIKey: FPURFPVMTCPRMM-FULXIQMISA-N
• XLogP: -6.12
• TPSA: 282.32 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 18
• Rotatable Bonds: 18
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	658.74
LogP ≤ 5	-6.12
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S,4S,5R)-3-amino-2-[(3S,4R,6S)-6-[(3S,4R)-5-amino-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4-hydroxy-5-[2-[[3-hydroxy-3-(2-methoxyethoxy)propyl]amino]ethylamino]-2-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)-5-methyloxan-4-ol?

The IUPAC name of (2S,4S,5R)-3-amino-2-[(3S,4R,6S)-6-[(3S,4R)-5-amino-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4-hydroxy-5-[2-[[3-hydroxy-3-(2-methoxyethoxy)propyl]amino]ethylamino]-2-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)-5-methyloxan-4-ol (CID 118297823) is (2S,4S,5R)-3-amino-2-[(3S,4R,6S)-6-[(3S,4R)-5-amino-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4-hydroxy-5-[2-[[3-hydroxy-3-(2-methoxyethoxy)propyl]amino]ethylamino]-2-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)-5-methyloxan-4-ol.

What is the SMILES notation for (2S,4S,5R)-3-amino-2-[(3S,4R,6S)-6-[(3S,4R)-5-amino-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4-hydroxy-5-[2-[[3-hydroxy-3-(2-methoxyethoxy)propyl]amino]ethylamino]-2-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)-5-methyloxan-4-ol?

The canonical SMILES for (2S,4S,5R)-3-amino-2-[(3S,4R,6S)-6-[(3S,4R)-5-amino-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4-hydroxy-5-[2-[[3-hydroxy-3-(2-methoxyethoxy)propyl]amino]ethylamino]-2-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)-5-methyloxan-4-ol is COCCOC(O)CCNCCNC1[C@H](O[C@@H]2C(CO)OCC(N)[C@H]2O)OC(CO)[C@@H](O[C@@H]2OC(CO)[C@H](C)[C@H](O)C2N)[C@@H]1O.

What is the InChIKey of (2S,4S,5R)-3-amino-2-[(3S,4R,6S)-6-[(3S,4R)-5-amino-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4-hydroxy-5-[2-[[3-hydroxy-3-(2-methoxyethoxy)propyl]amino]ethylamino]-2-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)-5-methyloxan-4-ol?

The InChIKey is FPURFPVMTCPRMM-FULXIQMISA-N. The full InChI is InChI=1S/C27H54N4O14/c1-13-15(9-32)42-26(19(29)21(13)36)44-25-17(11-34)43-27(45-24-16(10-33)41-12-14(28)22(24)37)20(23(25)38)31-6-5-30-4-3-18(35)40-8-7-39-2/h13-27,30-38H,3-12,28-29H2,1-2H3/t13-,14?,15?,16?,17?,18?,19?,20?,21-,22+,23+,24+,25+,26-,27-/m0/s1.

What are the key properties of (2S,4S,5R)-3-amino-2-[(3S,4R,6S)-6-[(3S,4R)-5-amino-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4-hydroxy-5-[2-[[3-hydroxy-3-(2-methoxyethoxy)propyl]amino]ethylamino]-2-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)-5-methyloxan-4-ol?

(2S,4S,5R)-3-amino-2-[(3S,4R,6S)-6-[(3S,4R)-5-amino-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4-hydroxy-5-[2-[[3-hydroxy-3-(2-methoxyethoxy)propyl]amino]ethylamino]-2-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)-5-methyloxan-4-ol has a molecular weight of 658.74 g/mol, XLogP of -6.12, 18 rotatable bonds, 11 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4S,5R)-3-amino-2-[(3S,4R,6S)-6-[(3S,4R)-5-amino-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4-hydroxy-5-[2-[[3-hydroxy-3-(2-methoxyethoxy)propyl]amino]ethylamino]-2-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)-5-methyloxan-4-ol is sourced from PubChem (CID 118297823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).