[(3R,6S)-2-[(1R,2S,3S,4R,6S)-3-[(2R,3R,4R,5R)-4-[acetyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3,5-dihydroxy-5-methyloxan-2-yl]oxy-2-hydroxy-4-[[2-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]oxy-6-(aminomethyl)oxan-3-yl]carbamic acid

C40H70N6O18 — CID 89421341

About [(3R,6S)-2-[(1R,2S,3S,4R,6S)-3-[(2R,3R,4R,5R)-4-[acetyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3,5-dihydroxy-5-methyloxan-2-yl]oxy-2-hydroxy-4-[[2-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]oxy-6-(aminomethyl)oxan-3-yl]carbamic acid

[(3R,6S)-2-[(1R,2S,3S,4R,6S)-3-[(2R,3R,4R,5R)-4-[acetyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3,5-dihydroxy-5-methyloxan-2-yl]oxy-2-hydroxy-4-[[2-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]oxy-6-(aminomethyl)oxan-3-yl]carbamic acid (PubChem CID 89421341) has the molecular formula C40H70N6O18 and a molecular weight of 923.02 g/mol. Its IUPAC name is [(3R,6S)-2-[(1R,2S,3S,4R,6S)-3-[(2R,3R,4R,5R)-4-[acetyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3,5-dihydroxy-5-methyloxan-2-yl]oxy-2-hydroxy-4-[[2-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]oxy-6-(aminomethyl)oxan-3-yl]carbamic acid.

Molecular Properties

• Compound Name: [(3R,6S)-2-[(1R,2S,3S,4R,6S)-3-[(2R,3R,4R,5R)-4-[acetyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3,5-dihydroxy-5-methyloxan-2-yl]oxy-2-hydroxy-4-[[2-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]oxy-6-(aminomethyl)oxan-3-yl]carbamic acid
• PubChem CID: 89421341
• Molecular Formula: C40H70N6O18
• Molecular Weight: 923.02 g/mol
• Exact Mass: 922.47
• IUPAC Name: [(3R,6S)-2-[(1R,2S,3S,4R,6S)-3-[(2R,3R,4R,5R)-4-[acetyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3,5-dihydroxy-5-methyloxan-2-yl]oxy-2-hydroxy-4-[[2-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]oxy-6-(aminomethyl)oxan-3-yl]carbamic acid
• SMILES: CC(=O)N(C(=O)OC(C)(C)C)[C@@H]1[C@@H](O)[C@@H](O[C@@H]2[C@@H](O)[C@H](OC3O[C@H](CN)CC[C@H]3NC(=O)O)[C@@H](NC(=O)OC(C)(C)C)C[C@H]2NC(=O)C(O)CCNC(=O)OC(C)(C)C)OC[C@]1(C)O
• InChI: InChI=1S/C40H70N6O18/c1-19(47)46(36(56)64-39(8,9)10)29-26(50)32(58-18-40(29,11)57)61-27-22(43-30(51)24(48)14-15-42-34(54)62-37(2,3)4)16-23(45-35(55)63-38(5,6)7)28(25(27)49)60-31-21(44-33(52)53)13-12-20(17-41)59-31/h20-29,31-32,44,48-50,57H,12-18,41H2,1-11H3,(H,42,54)(H,43,51)(H,45,55)(H,52,53)/t20-,21+,22+,23-,24?,25+,26+,27-,28+,29+,31?,32+,40-/m0/s1
• InChIKey: NSMVAXLZTDNONC-SRDFYQEASA-N
• XLogP: -0.10
• TPSA: 345.56 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 18
• Rotatable Bonds: 13
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	923.02
LogP ≤ 5	-0.10
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(3R,6S)-2-[(1R,2S,3S,4R,6S)-3-[(2R,3R,4R,5R)-4-[acetyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3,5-dihydroxy-5-methyloxan-2-yl]oxy-2-hydroxy-4-[[2-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]oxy-6-(aminomethyl)oxan-3-yl]carbamic acid?

The IUPAC name of [(3R,6S)-2-[(1R,2S,3S,4R,6S)-3-[(2R,3R,4R,5R)-4-[acetyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3,5-dihydroxy-5-methyloxan-2-yl]oxy-2-hydroxy-4-[[2-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]oxy-6-(aminomethyl)oxan-3-yl]carbamic acid (CID 89421341) is [(3R,6S)-2-[(1R,2S,3S,4R,6S)-3-[(2R,3R,4R,5R)-4-[acetyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3,5-dihydroxy-5-methyloxan-2-yl]oxy-2-hydroxy-4-[[2-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]oxy-6-(aminomethyl)oxan-3-yl]carbamic acid.

What is the SMILES notation for [(3R,6S)-2-[(1R,2S,3S,4R,6S)-3-[(2R,3R,4R,5R)-4-[acetyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3,5-dihydroxy-5-methyloxan-2-yl]oxy-2-hydroxy-4-[[2-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]oxy-6-(aminomethyl)oxan-3-yl]carbamic acid?

The canonical SMILES for [(3R,6S)-2-[(1R,2S,3S,4R,6S)-3-[(2R,3R,4R,5R)-4-[acetyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3,5-dihydroxy-5-methyloxan-2-yl]oxy-2-hydroxy-4-[[2-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]oxy-6-(aminomethyl)oxan-3-yl]carbamic acid is CC(=O)N(C(=O)OC(C)(C)C)[C@@H]1[C@@H](O)[C@@H](O[C@@H]2[C@@H](O)[C@H](OC3O[C@H](CN)CC[C@H]3NC(=O)O)[C@@H](NC(=O)OC(C)(C)C)C[C@H]2NC(=O)C(O)CCNC(=O)OC(C)(C)C)OC[C@]1(C)O.

What is the InChIKey of [(3R,6S)-2-[(1R,2S,3S,4R,6S)-3-[(2R,3R,4R,5R)-4-[acetyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3,5-dihydroxy-5-methyloxan-2-yl]oxy-2-hydroxy-4-[[2-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]oxy-6-(aminomethyl)oxan-3-yl]carbamic acid?

The InChIKey is NSMVAXLZTDNONC-SRDFYQEASA-N. The full InChI is InChI=1S/C40H70N6O18/c1-19(47)46(36(56)64-39(8,9)10)29-26(50)32(58-18-40(29,11)57)61-27-22(43-30(51)24(48)14-15-42-34(54)62-37(2,3)4)16-23(45-35(55)63-38(5,6)7)28(25(27)49)60-31-21(44-33(52)53)13-12-20(17-41)59-31/h20-29,31-32,44,48-50,57H,12-18,41H2,1-11H3,(H,42,54)(H,43,51)(H,45,55)(H,52,53)/t20-,21+,22+,23-,24?,25+,26+,27-,28+,29+,31?,32+,40-/m0/s1.

What are the key properties of [(3R,6S)-2-[(1R,2S,3S,4R,6S)-3-[(2R,3R,4R,5R)-4-[acetyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3,5-dihydroxy-5-methyloxan-2-yl]oxy-2-hydroxy-4-[[2-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]oxy-6-(aminomethyl)oxan-3-yl]carbamic acid?

[(3R,6S)-2-[(1R,2S,3S,4R,6S)-3-[(2R,3R,4R,5R)-4-[acetyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3,5-dihydroxy-5-methyloxan-2-yl]oxy-2-hydroxy-4-[[2-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]oxy-6-(aminomethyl)oxan-3-yl]carbamic acid has a molecular weight of 923.02 g/mol, XLogP of -0.10, 13 rotatable bonds, 10 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for [(3R,6S)-2-[(1R,2S,3S,4R,6S)-3-[(2R,3R,4R,5R)-4-[acetyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3,5-dihydroxy-5-methyloxan-2-yl]oxy-2-hydroxy-4-[[2-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]oxy-6-(aminomethyl)oxan-3-yl]carbamic acid is sourced from PubChem (CID 89421341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).