[(2R,3S,4S,5S,6S)-6-[[(2R,3S,4S,5S,6S)-6-[(2R,3S)-3-acetamido-4-[[(2S)-6-[(2-aminobenzoyl)amino]-1-[[(2S,3R)-1-amino-1-oxo-3-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(phosphonooxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxybutan-2-yl]amino]-1-oxohexan-2-yl]amino]-4-oxobutan-2-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-3,4,5-trihydroxyoxan-2-yl]methyl dihydrogen phosphate

C47H78N6O33P2 — CID 10102935

About [(2R,3S,4S,5S,6S)-6-[[(2R,3S,4S,5S,6S)-6-[(2R,3S)-3-acetamido-4-[[(2S)-6-[(2-aminobenzoyl)amino]-1-[[(2S,3R)-1-amino-1-oxo-3-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(phosphonooxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxybutan-2-yl]amino]-1-oxohexan-2-yl]amino]-4-oxobutan-2-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-3,4,5-trihydroxyoxan-2-yl]methyl dihydrogen phosphate

[(2R,3S,4S,5S,6S)-6-[[(2R,3S,4S,5S,6S)-6-[(2R,3S)-3-acetamido-4-[[(2S)-6-[(2-aminobenzoyl)amino]-1-[[(2S,3R)-1-amino-1-oxo-3-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(phosphonooxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxybutan-2-yl]amino]-1-oxohexan-2-yl]amino]-4-oxobutan-2-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-3,4,5-trihydroxyoxan-2-yl]methyl dihydrogen phosphate (PubChem CID 10102935) has the molecular formula C47H78N6O33P2 and a molecular weight of 1317.10 g/mol. Its IUPAC name is [(2R,3S,4S,5S,6S)-6-[[(2R,3S,4S,5S,6S)-6-[(2R,3S)-3-acetamido-4-[[(2S)-6-[(2-aminobenzoyl)amino]-1-[[(2S,3R)-1-amino-1-oxo-3-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(phosphonooxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxybutan-2-yl]amino]-1-oxohexan-2-yl]amino]-4-oxobutan-2-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-3,4,5-trihydroxyoxan-2-yl]methyl dihydrogen phosphate.

Molecular Properties

• Compound Name: [(2R,3S,4S,5S,6S)-6-[[(2R,3S,4S,5S,6S)-6-[(2R,3S)-3-acetamido-4-[[(2S)-6-[(2-aminobenzoyl)amino]-1-[[(2S,3R)-1-amino-1-oxo-3-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(phosphonooxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxybutan-2-yl]amino]-1-oxohexan-2-yl]amino]-4-oxobutan-2-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-3,4,5-trihydroxyoxan-2-yl]methyl dihydrogen phosphate
• PubChem CID: 10102935
• Molecular Formula: C47H78N6O33P2
• Molecular Weight: 1317.10 g/mol
• Exact Mass: 1316.41
• IUPAC Name: [(2R,3S,4S,5S,6S)-6-[[(2R,3S,4S,5S,6S)-6-[(2R,3S)-3-acetamido-4-[[(2S)-6-[(2-aminobenzoyl)amino]-1-[[(2S,3R)-1-amino-1-oxo-3-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(phosphonooxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxybutan-2-yl]amino]-1-oxohexan-2-yl]amino]-4-oxobutan-2-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-3,4,5-trihydroxyoxan-2-yl]methyl dihydrogen phosphate
• SMILES: CC(=O)N[C@H](C(=O)N[C@@H](CCCCNC(=O)c1ccccc1N)C(=O)N[C@H](C(N)=O)[C@@H](C)O[C@H]1O[C@H](CO[C@H]2O[C@H](COP(=O)(O)O)[C@@H](O)C(O)[C@@H]2O)[C@@H](O)[C@H](O)[C@@H]1O)[C@@H](C)O[C@H]1O[C@H](CO[C@H]2O[C@H](COP(=O)(O)O)[C@@H](O)[C@H](O)[C@@H]2O)[C@@H](O)[C@H](O)[C@@H]1O
• InChI: InChI=1S/C47H78N6O33P2/c1-16(81-46-38(65)34(61)28(55)22(85-46)12-77-44-36(63)32(59)30(57)24(83-44)14-79-87(71,72)73)26(40(49)67)53-42(69)21(10-6-7-11-50-41(68)19-8-4-5-9-20(19)48)52-43(70)27(51-18(3)54)17(2)82-47-39(66)35(62)29(56)23(86-47)13-78-45-37(64)33(60)31(58)25(84-45)15-80-88(74,75)76/h4-5,8-9,16-17,21-39,44-47,55-66H,6-7,10-15,48H2,1-3H3,(H2,49,67)(H,50,68)(H,51,54)(H,52,70)(H,53,69)(H2,71,72,73)(H2,74,75,76)/t16-,17-,21+,22-,23-,24-,25-,26+,27+,28-,29-,30-,31-,32?,33+,34+,35+,36+,37+,38+,39+,44+,45+,46+,47+/m1/s1
• InChIKey: BTTKAZXUXKZCJJ-GEZGXPGNSA-N
• XLogP: -10.58
• TPSA: 635.63 Ų
• H-Bond Donors: 22
• H-Bond Acceptors: 30
• Rotatable Bonds: 30
• Heavy Atoms: 88
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1317.10
LogP ≤ 5	-10.58
H-Bond Donors ≤ 5	22
H-Bond Acceptors ≤ 10	30

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4S,5S,6S)-6-[[(2R,3S,4S,5S,6S)-6-[(2R,3S)-3-acetamido-4-[[(2S)-6-[(2-aminobenzoyl)amino]-1-[[(2S,3R)-1-amino-1-oxo-3-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(phosphonooxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxybutan-2-yl]amino]-1-oxohexan-2-yl]amino]-4-oxobutan-2-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-3,4,5-trihydroxyoxan-2-yl]methyl dihydrogen phosphate?

The IUPAC name of [(2R,3S,4S,5S,6S)-6-[[(2R,3S,4S,5S,6S)-6-[(2R,3S)-3-acetamido-4-[[(2S)-6-[(2-aminobenzoyl)amino]-1-[[(2S,3R)-1-amino-1-oxo-3-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(phosphonooxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxybutan-2-yl]amino]-1-oxohexan-2-yl]amino]-4-oxobutan-2-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-3,4,5-trihydroxyoxan-2-yl]methyl dihydrogen phosphate (CID 10102935) is [(2R,3S,4S,5S,6S)-6-[[(2R,3S,4S,5S,6S)-6-[(2R,3S)-3-acetamido-4-[[(2S)-6-[(2-aminobenzoyl)amino]-1-[[(2S,3R)-1-amino-1-oxo-3-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(phosphonooxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxybutan-2-yl]amino]-1-oxohexan-2-yl]amino]-4-oxobutan-2-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-3,4,5-trihydroxyoxan-2-yl]methyl dihydrogen phosphate.

What is the SMILES notation for [(2R,3S,4S,5S,6S)-6-[[(2R,3S,4S,5S,6S)-6-[(2R,3S)-3-acetamido-4-[[(2S)-6-[(2-aminobenzoyl)amino]-1-[[(2S,3R)-1-amino-1-oxo-3-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(phosphonooxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxybutan-2-yl]amino]-1-oxohexan-2-yl]amino]-4-oxobutan-2-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-3,4,5-trihydroxyoxan-2-yl]methyl dihydrogen phosphate?

The canonical SMILES for [(2R,3S,4S,5S,6S)-6-[[(2R,3S,4S,5S,6S)-6-[(2R,3S)-3-acetamido-4-[[(2S)-6-[(2-aminobenzoyl)amino]-1-[[(2S,3R)-1-amino-1-oxo-3-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(phosphonooxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxybutan-2-yl]amino]-1-oxohexan-2-yl]amino]-4-oxobutan-2-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-3,4,5-trihydroxyoxan-2-yl]methyl dihydrogen phosphate is CC(=O)N[C@H](C(=O)N[C@@H](CCCCNC(=O)c1ccccc1N)C(=O)N[C@H](C(N)=O)[C@@H](C)O[C@H]1O[C@H](CO[C@H]2O[C@H](COP(=O)(O)O)[C@@H](O)C(O)[C@@H]2O)[C@@H](O)[C@H](O)[C@@H]1O)[C@@H](C)O[C@H]1O[C@H](CO[C@H]2O[C@H](COP(=O)(O)O)[C@@H](O)[C@H](O)[C@@H]2O)[C@@H](O)[C@H](O)[C@@H]1O.

What is the InChIKey of [(2R,3S,4S,5S,6S)-6-[[(2R,3S,4S,5S,6S)-6-[(2R,3S)-3-acetamido-4-[[(2S)-6-[(2-aminobenzoyl)amino]-1-[[(2S,3R)-1-amino-1-oxo-3-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(phosphonooxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxybutan-2-yl]amino]-1-oxohexan-2-yl]amino]-4-oxobutan-2-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-3,4,5-trihydroxyoxan-2-yl]methyl dihydrogen phosphate?

The InChIKey is BTTKAZXUXKZCJJ-GEZGXPGNSA-N. The full InChI is InChI=1S/C47H78N6O33P2/c1-16(81-46-38(65)34(61)28(55)22(85-46)12-77-44-36(63)32(59)30(57)24(83-44)14-79-87(71,72)73)26(40(49)67)53-42(69)21(10-6-7-11-50-41(68)19-8-4-5-9-20(19)48)52-43(70)27(51-18(3)54)17(2)82-47-39(66)35(62)29(56)23(86-47)13-78-45-37(64)33(60)31(58)25(84-45)15-80-88(74,75)76/h4-5,8-9,16-17,21-39,44-47,55-66H,6-7,10-15,48H2,1-3H3,(H2,49,67)(H,50,68)(H,51,54)(H,52,70)(H,53,69)(H2,71,72,73)(H2,74,75,76)/t16-,17-,21+,22-,23-,24-,25-,26+,27+,28-,29-,30-,31-,32?,33+,34+,35+,36+,37+,38+,39+,44+,45+,46+,47+/m1/s1.

What are the key properties of [(2R,3S,4S,5S,6S)-6-[[(2R,3S,4S,5S,6S)-6-[(2R,3S)-3-acetamido-4-[[(2S)-6-[(2-aminobenzoyl)amino]-1-[[(2S,3R)-1-amino-1-oxo-3-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(phosphonooxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxybutan-2-yl]amino]-1-oxohexan-2-yl]amino]-4-oxobutan-2-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-3,4,5-trihydroxyoxan-2-yl]methyl dihydrogen phosphate?

[(2R,3S,4S,5S,6S)-6-[[(2R,3S,4S,5S,6S)-6-[(2R,3S)-3-acetamido-4-[[(2S)-6-[(2-aminobenzoyl)amino]-1-[[(2S,3R)-1-amino-1-oxo-3-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(phosphonooxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxybutan-2-yl]amino]-1-oxohexan-2-yl]amino]-4-oxobutan-2-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-3,4,5-trihydroxyoxan-2-yl]methyl dihydrogen phosphate has a molecular weight of 1317.10 g/mol, XLogP of -10.58, 30 rotatable bonds, 22 hydrogen bond donors, and 30 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3S,4S,5S,6S)-6-[[(2R,3S,4S,5S,6S)-6-[(2R,3S)-3-acetamido-4-[[(2S)-6-[(2-aminobenzoyl)amino]-1-[[(2S,3R)-1-amino-1-oxo-3-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(phosphonooxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxybutan-2-yl]amino]-1-oxohexan-2-yl]amino]-4-oxobutan-2-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-3,4,5-trihydroxyoxan-2-yl]methyl dihydrogen phosphate is sourced from PubChem (CID 10102935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).