(2S,3R,4S,5S,6S)-4-amino-2-[(1S,2S,3R,4S,6R)-4,6-diamino-3-[(2S,3R,5R,6R)-3-amino-6-(aminomethyl)-5-octylsulfanyloxan-2-yl]oxy-2-hydroxycyclohexyl]oxy-6-(octylsulfanylmethyl)oxane-3,5-diol

C34H69N5O7S2 — CID 73334110

About (2S,3R,4S,5S,6S)-4-amino-2-[(1S,2S,3R,4S,6R)-4,6-diamino-3-[(2S,3R,5R,6R)-3-amino-6-(aminomethyl)-5-octylsulfanyloxan-2-yl]oxy-2-hydroxycyclohexyl]oxy-6-(octylsulfanylmethyl)oxane-3,5-diol

(2S,3R,4S,5S,6S)-4-amino-2-[(1S,2S,3R,4S,6R)-4,6-diamino-3-[(2S,3R,5R,6R)-3-amino-6-(aminomethyl)-5-octylsulfanyloxan-2-yl]oxy-2-hydroxycyclohexyl]oxy-6-(octylsulfanylmethyl)oxane-3,5-diol (PubChem CID 73334110) has the molecular formula C34H69N5O7S2 and a molecular weight of 724.09 g/mol. Its IUPAC name is (2S,3R,4S,5S,6S)-4-amino-2-[(1S,2S,3R,4S,6R)-4,6-diamino-3-[(2S,3R,5R,6R)-3-amino-6-(aminomethyl)-5-octylsulfanyloxan-2-yl]oxy-2-hydroxycyclohexyl]oxy-6-(octylsulfanylmethyl)oxane-3,5-diol.

Molecular Properties

• Compound Name: (2S,3R,4S,5S,6S)-4-amino-2-[(1S,2S,3R,4S,6R)-4,6-diamino-3-[(2S,3R,5R,6R)-3-amino-6-(aminomethyl)-5-octylsulfanyloxan-2-yl]oxy-2-hydroxycyclohexyl]oxy-6-(octylsulfanylmethyl)oxane-3,5-diol
• PubChem CID: 73334110
• Molecular Formula: C34H69N5O7S2
• Molecular Weight: 724.09 g/mol
• Exact Mass: 723.46
• IUPAC Name: (2S,3R,4S,5S,6S)-4-amino-2-[(1S,2S,3R,4S,6R)-4,6-diamino-3-[(2S,3R,5R,6R)-3-amino-6-(aminomethyl)-5-octylsulfanyloxan-2-yl]oxy-2-hydroxycyclohexyl]oxy-6-(octylsulfanylmethyl)oxane-3,5-diol
• SMILES: CCCCCCCCSC[C@H]1O[C@H](O[C@@H]2[C@@H](O)[C@H](O[C@H]3O[C@H](CN)[C@H](SCCCCCCCC)C[C@H]3N)[C@@H](N)C[C@H]2N)[C@H](O)[C@@H](N)[C@@H]1O
• InChI: InChI=1S/C34H69N5O7S2/c1-3-5-7-9-11-13-15-47-20-25-28(40)27(39)29(41)34(44-25)46-32-22(37)17-21(36)31(30(32)42)45-33-23(38)18-26(24(19-35)43-33)48-16-14-12-10-8-6-4-2/h21-34,40-42H,3-20,35-39H2,1-2H3/t21-,22+,23+,24+,25+,26+,27-,28+,29+,30-,31+,32-,33+,34+/m0/s1
• InChIKey: QSDSFCBWBZAZJL-YDSPAKJPSA-N
• XLogP: 1.91
• TPSA: 227.71 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 14
• Rotatable Bonds: 22
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	724.09
LogP ≤ 5	1.91
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S,3R,4S,5S,6S)-4-amino-2-[(1S,2S,3R,4S,6R)-4,6-diamino-3-[(2S,3R,5R,6R)-3-amino-6-(aminomethyl)-5-octylsulfanyloxan-2-yl]oxy-2-hydroxycyclohexyl]oxy-6-(octylsulfanylmethyl)oxane-3,5-diol?

The IUPAC name of (2S,3R,4S,5S,6S)-4-amino-2-[(1S,2S,3R,4S,6R)-4,6-diamino-3-[(2S,3R,5R,6R)-3-amino-6-(aminomethyl)-5-octylsulfanyloxan-2-yl]oxy-2-hydroxycyclohexyl]oxy-6-(octylsulfanylmethyl)oxane-3,5-diol (CID 73334110) is (2S,3R,4S,5S,6S)-4-amino-2-[(1S,2S,3R,4S,6R)-4,6-diamino-3-[(2S,3R,5R,6R)-3-amino-6-(aminomethyl)-5-octylsulfanyloxan-2-yl]oxy-2-hydroxycyclohexyl]oxy-6-(octylsulfanylmethyl)oxane-3,5-diol.

What is the SMILES notation for (2S,3R,4S,5S,6S)-4-amino-2-[(1S,2S,3R,4S,6R)-4,6-diamino-3-[(2S,3R,5R,6R)-3-amino-6-(aminomethyl)-5-octylsulfanyloxan-2-yl]oxy-2-hydroxycyclohexyl]oxy-6-(octylsulfanylmethyl)oxane-3,5-diol?

The canonical SMILES for (2S,3R,4S,5S,6S)-4-amino-2-[(1S,2S,3R,4S,6R)-4,6-diamino-3-[(2S,3R,5R,6R)-3-amino-6-(aminomethyl)-5-octylsulfanyloxan-2-yl]oxy-2-hydroxycyclohexyl]oxy-6-(octylsulfanylmethyl)oxane-3,5-diol is CCCCCCCCSC[C@H]1O[C@H](O[C@@H]2[C@@H](O)[C@H](O[C@H]3O[C@H](CN)[C@H](SCCCCCCCC)C[C@H]3N)[C@@H](N)C[C@H]2N)[C@H](O)[C@@H](N)[C@@H]1O.

What is the InChIKey of (2S,3R,4S,5S,6S)-4-amino-2-[(1S,2S,3R,4S,6R)-4,6-diamino-3-[(2S,3R,5R,6R)-3-amino-6-(aminomethyl)-5-octylsulfanyloxan-2-yl]oxy-2-hydroxycyclohexyl]oxy-6-(octylsulfanylmethyl)oxane-3,5-diol?

The InChIKey is QSDSFCBWBZAZJL-YDSPAKJPSA-N. The full InChI is InChI=1S/C34H69N5O7S2/c1-3-5-7-9-11-13-15-47-20-25-28(40)27(39)29(41)34(44-25)46-32-22(37)17-21(36)31(30(32)42)45-33-23(38)18-26(24(19-35)43-33)48-16-14-12-10-8-6-4-2/h21-34,40-42H,3-20,35-39H2,1-2H3/t21-,22+,23+,24+,25+,26+,27-,28+,29+,30-,31+,32-,33+,34+/m0/s1.

What are the key properties of (2S,3R,4S,5S,6S)-4-amino-2-[(1S,2S,3R,4S,6R)-4,6-diamino-3-[(2S,3R,5R,6R)-3-amino-6-(aminomethyl)-5-octylsulfanyloxan-2-yl]oxy-2-hydroxycyclohexyl]oxy-6-(octylsulfanylmethyl)oxane-3,5-diol?

(2S,3R,4S,5S,6S)-4-amino-2-[(1S,2S,3R,4S,6R)-4,6-diamino-3-[(2S,3R,5R,6R)-3-amino-6-(aminomethyl)-5-octylsulfanyloxan-2-yl]oxy-2-hydroxycyclohexyl]oxy-6-(octylsulfanylmethyl)oxane-3,5-diol has a molecular weight of 724.09 g/mol, XLogP of 1.91, 22 rotatable bonds, 8 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3R,4S,5S,6S)-4-amino-2-[(1S,2S,3R,4S,6R)-4,6-diamino-3-[(2S,3R,5R,6R)-3-amino-6-(aminomethyl)-5-octylsulfanyloxan-2-yl]oxy-2-hydroxycyclohexyl]oxy-6-(octylsulfanylmethyl)oxane-3,5-diol is sourced from PubChem (CID 73334110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).