Novobiocin

C₃₁H₃₆N₂O₁₁ — CID 54675769

About Novobiocin

Novobiocin (PubChem CID 54675769) has the molecular formula C₃₁H₃₆N₂O₁₁ and a molecular weight of 612.63 g/mol. Its IUPAC name is [(3R,4S,5R,6R)-5-hydroxy-6-[4-hydroxy-3-[[4-hydroxy-3-(3-methylbut-2-enyl)benzoyl]amino]-8-methyl-2-oxochromen-7-yl]oxy-3-methoxy-2,2-dimethyloxan-4-yl] carbamate.

Molecular Properties

• Compound Name: Novobiocin
• PubChem CID: 54675769
• Molecular Formula: C₃₁H₃₆N₂O₁₁
• Molecular Weight: 612.63 g/mol
• Exact Mass: 612.23
• IUPAC Name: [(3R,4S,5R,6R)-5-hydroxy-6-[4-hydroxy-3-[[4-hydroxy-3-(3-methylbut-2-enyl)benzoyl]amino]-8-methyl-2-oxochromen-7-yl]oxy-3-methoxy-2,2-dimethyloxan-4-yl] carbamate
• SMILES: CO[C@@H]1[C@@H](OC(N)=O)[C@@H](O)[C@H](Oc2ccc3c(O)c(NC(=O)c4ccc(O)c(CC=C(C)C)c4)c(=O)oc3c2C)OC1(C)C
• InChI: InChI=1S/C31H36N2O11/c1-14(2)7-8-16-13-17(9-11-19(16)34)27(37)33-21-22(35)18-10-12-20(15(3)24(18)42-28(21)38)41-29-23(36)25(43-30(32)39)26(40-6)31(4,5)44-29/h7,9-13,23,25-26,29,34-36H,8H2,1-6H3,(H2,32,39)(H,33,37)/t23-,25+,26-,29-/m1/s1
• InChIKey: YJQPYGGHQPGBLI-KGSXXDOSSA-N
• XLogP: 3.63
• TPSA: 200.01 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	612.63
LogP ≤ 5	3.63
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of Novobiocin?

The IUPAC name of Novobiocin (CID 54675769) is [(3R,4S,5R,6R)-5-hydroxy-6-[4-hydroxy-3-[[4-hydroxy-3-(3-methylbut-2-enyl)benzoyl]amino]-8-methyl-2-oxochromen-7-yl]oxy-3-methoxy-2,2-dimethyloxan-4-yl] carbamate.

What is the SMILES notation for Novobiocin?

The canonical SMILES for Novobiocin is CO[C@@H]1[C@@H](OC(N)=O)[C@@H](O)[C@H](Oc2ccc3c(O)c(NC(=O)c4ccc(O)c(CC=C(C)C)c4)c(=O)oc3c2C)OC1(C)C.

What is the InChIKey of Novobiocin?

The InChIKey is YJQPYGGHQPGBLI-KGSXXDOSSA-N. The full InChI is InChI=1S/C31H36N2O11/c1-14(2)7-8-16-13-17(9-11-19(16)34)27(37)33-21-22(35)18-10-12-20(15(3)24(18)42-28(21)38)41-29-23(36)25(43-30(32)39)26(40-6)31(4,5)44-29/h7,9-13,23,25-26,29,34-36H,8H2,1-6H3,(H2,32,39)(H,33,37)/t23-,25+,26-,29-/m1/s1.

What are the key properties of Novobiocin?

Novobiocin has a molecular weight of 612.63 g/mol, XLogP of 3.63, 8 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for Novobiocin is sourced from PubChem (CID 54675769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 54675769 — identifiers, structure, computed properties (public domain)
• DrugCentral drug card 1974 — approved-drug record (CC BY-SA 4.0)

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