(3S,6R)-5-amino-2-(aminomethyl)-6-[(2R,5S)-5-[(5R)-3,5-diamino-2-[(5S)-3-amino-4-hydroxy-6-(hydroxymethyl)-5-phenylmethoxyoxan-2-yl]oxy-6-hydroxycyclohexyl]oxy-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]oxyoxane-3,4-diol

C30H51N5O14 — CID 71068754

About (3S,6R)-5-amino-2-(aminomethyl)-6-[(2R,5S)-5-[(5R)-3,5-diamino-2-[(5S)-3-amino-4-hydroxy-6-(hydroxymethyl)-5-phenylmethoxyoxan-2-yl]oxy-6-hydroxycyclohexyl]oxy-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]oxyoxane-3,4-diol

(3S,6R)-5-amino-2-(aminomethyl)-6-[(2R,5S)-5-[(5R)-3,5-diamino-2-[(5S)-3-amino-4-hydroxy-6-(hydroxymethyl)-5-phenylmethoxyoxan-2-yl]oxy-6-hydroxycyclohexyl]oxy-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]oxyoxane-3,4-diol (PubChem CID 71068754) has the molecular formula C30H51N5O14 and a molecular weight of 705.76 g/mol. Its IUPAC name is (3S,6R)-5-amino-2-(aminomethyl)-6-[(2R,5S)-5-[(5R)-3,5-diamino-2-[(5S)-3-amino-4-hydroxy-6-(hydroxymethyl)-5-phenylmethoxyoxan-2-yl]oxy-6-hydroxycyclohexyl]oxy-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]oxyoxane-3,4-diol.

Molecular Properties

• Compound Name: (3S,6R)-5-amino-2-(aminomethyl)-6-[(2R,5S)-5-[(5R)-3,5-diamino-2-[(5S)-3-amino-4-hydroxy-6-(hydroxymethyl)-5-phenylmethoxyoxan-2-yl]oxy-6-hydroxycyclohexyl]oxy-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]oxyoxane-3,4-diol
• PubChem CID: 71068754
• Molecular Formula: C30H51N5O14
• Molecular Weight: 705.76 g/mol
• Exact Mass: 705.34
• IUPAC Name: (3S,6R)-5-amino-2-(aminomethyl)-6-[(2R,5S)-5-[(5R)-3,5-diamino-2-[(5S)-3-amino-4-hydroxy-6-(hydroxymethyl)-5-phenylmethoxyoxan-2-yl]oxy-6-hydroxycyclohexyl]oxy-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]oxyoxane-3,4-diol
• SMILES: NCC1O[C@H](OC2C(O)[C@H](OC3C(OC4OC(CO)[C@@H](OCc5ccccc5)C(O)C4N)C(N)C[C@@H](N)C3O)O[C@@H]2CO)C(N)C(O)[C@@H]1O
• InChI: InChI=1S/C30H51N5O14/c31-7-14-20(39)21(40)17(34)28(44-14)48-26-16(9-37)46-30(23(26)42)49-27-19(38)12(32)6-13(33)24(27)47-29-18(35)22(41)25(15(8-36)45-29)43-10-11-4-2-1-3-5-11/h1-5,12-30,36-42H,6-10,31-35H2/t12-,13?,14?,15?,16-,17?,18?,19?,20-,21?,22?,23?,24?,25-,26?,27?,28-,29?,30+/m1/s1
• InChIKey: DRHDMQJFWDZMND-TVYBNXBFSA-N
• XLogP: -6.64
• TPSA: 336.32 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 19
• Rotatable Bonds: 12
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	705.76
LogP ≤ 5	-6.64
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	19

Frequently Asked Questions

What is the IUPAC name of (3S,6R)-5-amino-2-(aminomethyl)-6-[(2R,5S)-5-[(5R)-3,5-diamino-2-[(5S)-3-amino-4-hydroxy-6-(hydroxymethyl)-5-phenylmethoxyoxan-2-yl]oxy-6-hydroxycyclohexyl]oxy-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]oxyoxane-3,4-diol?

The IUPAC name of (3S,6R)-5-amino-2-(aminomethyl)-6-[(2R,5S)-5-[(5R)-3,5-diamino-2-[(5S)-3-amino-4-hydroxy-6-(hydroxymethyl)-5-phenylmethoxyoxan-2-yl]oxy-6-hydroxycyclohexyl]oxy-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]oxyoxane-3,4-diol (CID 71068754) is (3S,6R)-5-amino-2-(aminomethyl)-6-[(2R,5S)-5-[(5R)-3,5-diamino-2-[(5S)-3-amino-4-hydroxy-6-(hydroxymethyl)-5-phenylmethoxyoxan-2-yl]oxy-6-hydroxycyclohexyl]oxy-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]oxyoxane-3,4-diol.

What is the SMILES notation for (3S,6R)-5-amino-2-(aminomethyl)-6-[(2R,5S)-5-[(5R)-3,5-diamino-2-[(5S)-3-amino-4-hydroxy-6-(hydroxymethyl)-5-phenylmethoxyoxan-2-yl]oxy-6-hydroxycyclohexyl]oxy-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]oxyoxane-3,4-diol?

The canonical SMILES for (3S,6R)-5-amino-2-(aminomethyl)-6-[(2R,5S)-5-[(5R)-3,5-diamino-2-[(5S)-3-amino-4-hydroxy-6-(hydroxymethyl)-5-phenylmethoxyoxan-2-yl]oxy-6-hydroxycyclohexyl]oxy-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]oxyoxane-3,4-diol is NCC1O[C@H](OC2C(O)[C@H](OC3C(OC4OC(CO)[C@@H](OCc5ccccc5)C(O)C4N)C(N)C[C@@H](N)C3O)O[C@@H]2CO)C(N)C(O)[C@@H]1O.

What is the InChIKey of (3S,6R)-5-amino-2-(aminomethyl)-6-[(2R,5S)-5-[(5R)-3,5-diamino-2-[(5S)-3-amino-4-hydroxy-6-(hydroxymethyl)-5-phenylmethoxyoxan-2-yl]oxy-6-hydroxycyclohexyl]oxy-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]oxyoxane-3,4-diol?

The InChIKey is DRHDMQJFWDZMND-TVYBNXBFSA-N. The full InChI is InChI=1S/C30H51N5O14/c31-7-14-20(39)21(40)17(34)28(44-14)48-26-16(9-37)46-30(23(26)42)49-27-19(38)12(32)6-13(33)24(27)47-29-18(35)22(41)25(15(8-36)45-29)43-10-11-4-2-1-3-5-11/h1-5,12-30,36-42H,6-10,31-35H2/t12-,13?,14?,15?,16-,17?,18?,19?,20-,21?,22?,23?,24?,25-,26?,27?,28-,29?,30+/m1/s1.

What are the key properties of (3S,6R)-5-amino-2-(aminomethyl)-6-[(2R,5S)-5-[(5R)-3,5-diamino-2-[(5S)-3-amino-4-hydroxy-6-(hydroxymethyl)-5-phenylmethoxyoxan-2-yl]oxy-6-hydroxycyclohexyl]oxy-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]oxyoxane-3,4-diol?

(3S,6R)-5-amino-2-(aminomethyl)-6-[(2R,5S)-5-[(5R)-3,5-diamino-2-[(5S)-3-amino-4-hydroxy-6-(hydroxymethyl)-5-phenylmethoxyoxan-2-yl]oxy-6-hydroxycyclohexyl]oxy-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]oxyoxane-3,4-diol has a molecular weight of 705.76 g/mol, XLogP of -6.64, 12 rotatable bonds, 12 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,6R)-5-amino-2-(aminomethyl)-6-[(2R,5S)-5-[(5R)-3,5-diamino-2-[(5S)-3-amino-4-hydroxy-6-(hydroxymethyl)-5-phenylmethoxyoxan-2-yl]oxy-6-hydroxycyclohexyl]oxy-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]oxyoxane-3,4-diol is sourced from PubChem (CID 71068754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).