Bambermycins

C₇₀H₁₀₉N₄O₃₅P — CID 6433554

About Bambermycins

Bambermycins (PubChem CID 6433554) has the molecular formula C₇₀H₁₀₉N₄O₃₅P and a molecular weight of 1597.61 g/mol. Its IUPAC name is (2S,3S,4R,5R,6R)-5-[(2S,3R,4R,5S,6R)-3-acetamido-5-[(2S,3R,4R,5S,6R)-3-acetamido-4-hydroxy-6-methyl-5-[(2R,3R,4S,5R,6S)-3,4,5-trihydroxy-6-[(2-hydroxy-5-oxocyclopenten-1-yl)carbamoyl]oxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxy-4-carbamoyloxy-3-hydroxy-6-[hydroxy-[(2R)-2-hydroxy-3-oxo-3-[(3E,7E,14E)-4,9,9,15,19-pentamethyl-12-methylideneicosa-3,7,14,18-tetraenoxy]propoxy]phosphoryl]oxy-3-methyloxane-2-carboxylic acid.

Molecular Properties

• Compound Name: Bambermycins
• PubChem CID: 6433554
• Molecular Formula: C₇₀H₁₀₉N₄O₃₅P
• Molecular Weight: 1597.61 g/mol
• Exact Mass: 1596.66
• IUPAC Name: (2S,3S,4R,5R,6R)-5-[(2S,3R,4R,5S,6R)-3-acetamido-5-[(2S,3R,4R,5S,6R)-3-acetamido-4-hydroxy-6-methyl-5-[(2R,3R,4S,5R,6S)-3,4,5-trihydroxy-6-[(2-hydroxy-5-oxocyclopenten-1-yl)carbamoyl]oxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxy-4-carbamoyloxy-3-hydroxy-6-[hydroxy-[(2R)-2-hydroxy-3-oxo-3-[(3E,7E,14E)-4,9,9,15,19-pentamethyl-12-methylideneicosa-3,7,14,18-tetraenoxy]propoxy]phosphoryl]oxy-3-methyloxane-2-carboxylic acid
• SMILES: C=C(C/C=C(\C)CCC=C(C)C)CCC(C)(C)/C=C/CC/C(C)=C/CCOC(=O)[C@H](O)COP(=O)(O)O[C@H]1O[C@H](C(=O)O)[C@@](C)(O)[C@H](OC(N)=O)[C@H]1O[C@@H]1O[C@H](CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O[C@@H]2O[C@H](C)[C@@H](O[C@@H]3O[C@H](C(=O)NC4=C(O)CCC4=O)[C@H](O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2NC(C)=O)[C@H](O)[C@H]1NC(C)=O
• InChI: InChI=1S/C70H109N4O35P/c1-31(2)16-14-18-33(4)20-21-34(5)24-26-69(9,10)25-13-12-17-32(3)19-15-27-97-62(92)40(80)29-99-110(95,96)109-67-57(58(108-68(71)93)70(11,94)59(107-67)61(90)91)106-64-45(73-37(8)77)48(83)55(42(102-64)30-98-65-52(87)49(84)46(81)41(28-75)101-65)104-63-44(72-36(7)76)47(82)54(35(6)100-63)103-66-53(88)50(85)51(86)56(105-66)60(89)74-43-38(78)22-23-39(43)79/h13,16,19-20,25,35,40-42,44-59,63-67,75,78,80-88,94H,5,12,14-15,17-18,21-24,26-30H2,1-4,6-11H3,(H2,71,93)(H,72,76)(H,73,77)(H,74,89)(H,90,91)(H,95,96)/b25-13+,32-19+,33-20+/t35-,40-,41-,42-,44-,45-,46-,47-,48-,49+,50+,51-,52-,53-,54-,55-,56+,57-,58-,59-,63+,64+,65-,66-,67-,70+/m1/s1
• InChIKey: FUIOWSNNCWZETH-NAMXWVJMSA-N
• XLogP: -1.60
• TPSA: 601.88 Ų
• H-Bond Donors: 18
• H-Bond Acceptors: 33
• Rotatable Bonds: 37
• Heavy Atoms: 110
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1597.61
LogP ≤ 5	-1.60
H-Bond Donors ≤ 5	18
H-Bond Acceptors ≤ 10	33

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of Bambermycins?

The IUPAC name of Bambermycins (CID 6433554) is (2S,3S,4R,5R,6R)-5-[(2S,3R,4R,5S,6R)-3-acetamido-5-[(2S,3R,4R,5S,6R)-3-acetamido-4-hydroxy-6-methyl-5-[(2R,3R,4S,5R,6S)-3,4,5-trihydroxy-6-[(2-hydroxy-5-oxocyclopenten-1-yl)carbamoyl]oxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxy-4-carbamoyloxy-3-hydroxy-6-[hydroxy-[(2R)-2-hydroxy-3-oxo-3-[(3E,7E,14E)-4,9,9,15,19-pentamethyl-12-methylideneicosa-3,7,14,18-tetraenoxy]propoxy]phosphoryl]oxy-3-methyloxane-2-carboxylic acid.

What is the SMILES notation for Bambermycins?

The canonical SMILES for Bambermycins is C=C(C/C=C(\C)CCC=C(C)C)CCC(C)(C)/C=C/CC/C(C)=C/CCOC(=O)[C@H](O)COP(=O)(O)O[C@H]1O[C@H](C(=O)O)[C@@](C)(O)[C@H](OC(N)=O)[C@H]1O[C@@H]1O[C@H](CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O[C@@H]2O[C@H](C)[C@@H](O[C@@H]3O[C@H](C(=O)NC4=C(O)CCC4=O)[C@H](O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2NC(C)=O)[C@H](O)[C@H]1NC(C)=O.

What is the InChIKey of Bambermycins?

The InChIKey is FUIOWSNNCWZETH-NAMXWVJMSA-N. The full InChI is InChI=1S/C70H109N4O35P/c1-31(2)16-14-18-33(4)20-21-34(5)24-26-69(9,10)25-13-12-17-32(3)19-15-27-97-62(92)40(80)29-99-110(95,96)109-67-57(58(108-68(71)93)70(11,94)59(107-67)61(90)91)106-64-45(73-37(8)77)48(83)55(42(102-64)30-98-65-52(87)49(84)46(81)41(28-75)101-65)104-63-44(72-36(7)76)47(82)54(35(6)100-63)103-66-53(88)50(85)51(86)56(105-66)60(89)74-43-38(78)22-23-39(43)79/h13,16,19-20,25,35,40-42,44-59,63-67,75,78,80-88,94H,5,12,14-15,17-18,21-24,26-30H2,1-4,6-11H3,(H2,71,93)(H,72,76)(H,73,77)(H,74,89)(H,90,91)(H,95,96)/b25-13+,32-19+,33-20+/t35-,40-,41-,42-,44-,45-,46-,47-,48-,49+,50+,51-,52-,53-,54-,55-,56+,57-,58-,59-,63+,64+,65-,66-,67-,70+/m1/s1.

What are the key properties of Bambermycins?

Bambermycins has a molecular weight of 1597.61 g/mol, XLogP of -1.60, 37 rotatable bonds, 18 hydrogen bond donors, and 33 hydrogen bond acceptors.

Where does this data come from?

All data for Bambermycins is sourced from PubChem (CID 6433554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 6433554 — identifiers, structure, computed properties (public domain)
• DrugCentral drug card 5603 — approved-drug record (CC BY-SA 4.0)

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