butyl (1R,3S,4S,11S)-4-(dimethylamino)-18-fluoro-11,14,16-trihydroxy-10,12-dioxo-8-phenylmethoxy-6-oxa-7-azapentacyclo[11.8.0.03,11.05,9.015,20]henicosa-5(9),7,13,15,17,19-hexaene-17-carboxylate

C33H33FN2O9 — CID 126598032

About butyl (1R,3S,4S,11S)-4-(dimethylamino)-18-fluoro-11,14,16-trihydroxy-10,12-dioxo-8-phenylmethoxy-6-oxa-7-azapentacyclo[11.8.0.03,11.05,9.015,20]henicosa-5(9),7,13,15,17,19-hexaene-17-carboxylate

butyl (1R,3S,4S,11S)-4-(dimethylamino)-18-fluoro-11,14,16-trihydroxy-10,12-dioxo-8-phenylmethoxy-6-oxa-7-azapentacyclo[11.8.0.03,11.05,9.015,20]henicosa-5(9),7,13,15,17,19-hexaene-17-carboxylate (PubChem CID 126598032) has the molecular formula C33H33FN2O9 and a molecular weight of 620.63 g/mol. Its IUPAC name is butyl (1R,3S,4S,11S)-4-(dimethylamino)-18-fluoro-11,14,16-trihydroxy-10,12-dioxo-8-phenylmethoxy-6-oxa-7-azapentacyclo[11.8.0.03,11.05,9.015,20]henicosa-5(9),7,13,15,17,19-hexaene-17-carboxylate.

Molecular Properties

• Compound Name: butyl (1R,3S,4S,11S)-4-(dimethylamino)-18-fluoro-11,14,16-trihydroxy-10,12-dioxo-8-phenylmethoxy-6-oxa-7-azapentacyclo[11.8.0.03,11.05,9.015,20]henicosa-5(9),7,13,15,17,19-hexaene-17-carboxylate
• PubChem CID: 126598032
• Molecular Formula: C33H33FN2O9
• Molecular Weight: 620.63 g/mol
• Exact Mass: 620.22
• IUPAC Name: butyl (1R,3S,4S,11S)-4-(dimethylamino)-18-fluoro-11,14,16-trihydroxy-10,12-dioxo-8-phenylmethoxy-6-oxa-7-azapentacyclo[11.8.0.03,11.05,9.015,20]henicosa-5(9),7,13,15,17,19-hexaene-17-carboxylate
• SMILES: CCCCOC(=O)c1c(F)cc2c(c1O)C(O)=C1C(=O)[C@]3(O)C(=O)c4c(OCc5ccccc5)noc4[C@@H](N(C)C)[C@@H]3C[C@@H]1C2
• InChI: InChI=1S/C33H33FN2O9/c1-4-5-11-43-32(41)23-20(34)14-18-12-17-13-19-25(36(2)3)28-24(31(35-45-28)44-15-16-9-7-6-8-10-16)30(40)33(19,42)29(39)22(17)26(37)21(18)27(23)38/h6-10,14,17,19,25,37-38,42H,4-5,11-13,15H2,1-3H3/t17-,19-,25-,33-/m0/s1
• InChIKey: GUTGEWKMKCKZOG-VZAYOTESSA-N
• XLogP: 4.32
• TPSA: 159.63 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	620.63
LogP ≤ 5	4.32
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of butyl (1R,3S,4S,11S)-4-(dimethylamino)-18-fluoro-11,14,16-trihydroxy-10,12-dioxo-8-phenylmethoxy-6-oxa-7-azapentacyclo[11.8.0.03,11.05,9.015,20]henicosa-5(9),7,13,15,17,19-hexaene-17-carboxylate?

The IUPAC name of butyl (1R,3S,4S,11S)-4-(dimethylamino)-18-fluoro-11,14,16-trihydroxy-10,12-dioxo-8-phenylmethoxy-6-oxa-7-azapentacyclo[11.8.0.03,11.05,9.015,20]henicosa-5(9),7,13,15,17,19-hexaene-17-carboxylate (CID 126598032) is butyl (1R,3S,4S,11S)-4-(dimethylamino)-18-fluoro-11,14,16-trihydroxy-10,12-dioxo-8-phenylmethoxy-6-oxa-7-azapentacyclo[11.8.0.03,11.05,9.015,20]henicosa-5(9),7,13,15,17,19-hexaene-17-carboxylate.

What is the SMILES notation for butyl (1R,3S,4S,11S)-4-(dimethylamino)-18-fluoro-11,14,16-trihydroxy-10,12-dioxo-8-phenylmethoxy-6-oxa-7-azapentacyclo[11.8.0.03,11.05,9.015,20]henicosa-5(9),7,13,15,17,19-hexaene-17-carboxylate?

The canonical SMILES for butyl (1R,3S,4S,11S)-4-(dimethylamino)-18-fluoro-11,14,16-trihydroxy-10,12-dioxo-8-phenylmethoxy-6-oxa-7-azapentacyclo[11.8.0.03,11.05,9.015,20]henicosa-5(9),7,13,15,17,19-hexaene-17-carboxylate is CCCCOC(=O)c1c(F)cc2c(c1O)C(O)=C1C(=O)[C@]3(O)C(=O)c4c(OCc5ccccc5)noc4[C@@H](N(C)C)[C@@H]3C[C@@H]1C2.

What is the InChIKey of butyl (1R,3S,4S,11S)-4-(dimethylamino)-18-fluoro-11,14,16-trihydroxy-10,12-dioxo-8-phenylmethoxy-6-oxa-7-azapentacyclo[11.8.0.03,11.05,9.015,20]henicosa-5(9),7,13,15,17,19-hexaene-17-carboxylate?

The InChIKey is GUTGEWKMKCKZOG-VZAYOTESSA-N. The full InChI is InChI=1S/C33H33FN2O9/c1-4-5-11-43-32(41)23-20(34)14-18-12-17-13-19-25(36(2)3)28-24(31(35-45-28)44-15-16-9-7-6-8-10-16)30(40)33(19,42)29(39)22(17)26(37)21(18)27(23)38/h6-10,14,17,19,25,37-38,42H,4-5,11-13,15H2,1-3H3/t17-,19-,25-,33-/m0/s1.

What are the key properties of butyl (1R,3S,4S,11S)-4-(dimethylamino)-18-fluoro-11,14,16-trihydroxy-10,12-dioxo-8-phenylmethoxy-6-oxa-7-azapentacyclo[11.8.0.03,11.05,9.015,20]henicosa-5(9),7,13,15,17,19-hexaene-17-carboxylate?

butyl (1R,3S,4S,11S)-4-(dimethylamino)-18-fluoro-11,14,16-trihydroxy-10,12-dioxo-8-phenylmethoxy-6-oxa-7-azapentacyclo[11.8.0.03,11.05,9.015,20]henicosa-5(9),7,13,15,17,19-hexaene-17-carboxylate has a molecular weight of 620.63 g/mol, XLogP of 4.32, 8 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for butyl (1R,3S,4S,11S)-4-(dimethylamino)-18-fluoro-11,14,16-trihydroxy-10,12-dioxo-8-phenylmethoxy-6-oxa-7-azapentacyclo[11.8.0.03,11.05,9.015,20]henicosa-5(9),7,13,15,17,19-hexaene-17-carboxylate is sourced from PubChem (CID 126598032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).