(1S,2S,4R,8R,9S,11S,12S,13R,16E,19S)-8-[N-(dimethylamino)-C-(hydroxymethyl)carbonimidoyl]-19-fluoro-6,6,9,13-tetramethyl-16-(2-sulfanylethoxyimino)-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-11-ol

C28H42FN3O5S — CID 59810006

About (1S,2S,4R,8R,9S,11S,12S,13R,16E,19S)-8-[N-(dimethylamino)-C-(hydroxymethyl)carbonimidoyl]-19-fluoro-6,6,9,13-tetramethyl-16-(2-sulfanylethoxyimino)-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-11-ol

(1S,2S,4R,8R,9S,11S,12S,13R,16E,19S)-8-[N-(dimethylamino)-C-(hydroxymethyl)carbonimidoyl]-19-fluoro-6,6,9,13-tetramethyl-16-(2-sulfanylethoxyimino)-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-11-ol (PubChem CID 59810006) has the molecular formula C28H42FN3O5S and a molecular weight of 551.73 g/mol. Its IUPAC name is (1S,2S,4R,8R,9S,11S,12S,13R,16E,19S)-8-[N-(dimethylamino)-C-(hydroxymethyl)carbonimidoyl]-19-fluoro-6,6,9,13-tetramethyl-16-(2-sulfanylethoxyimino)-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-11-ol.

Molecular Properties

• Compound Name: (1S,2S,4R,8R,9S,11S,12S,13R,16E,19S)-8-[N-(dimethylamino)-C-(hydroxymethyl)carbonimidoyl]-19-fluoro-6,6,9,13-tetramethyl-16-(2-sulfanylethoxyimino)-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-11-ol
• PubChem CID: 59810006
• Molecular Formula: C28H42FN3O5S
• Molecular Weight: 551.73 g/mol
• Exact Mass: 551.28
• IUPAC Name: (1S,2S,4R,8R,9S,11S,12S,13R,16E,19S)-8-[N-(dimethylamino)-C-(hydroxymethyl)carbonimidoyl]-19-fluoro-6,6,9,13-tetramethyl-16-(2-sulfanylethoxyimino)-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-11-ol
• SMILES: CN(C)N=C(CO)[C@@]12OC(C)(C)O[C@@H]1C[C@H]1[C@@H]3C[C@H](F)C4=C/C(=N/OCCS)C=C[C@]4(C)[C@H]3[C@@H](O)C[C@@]12C
• InChI: InChI=1S/C28H42FN3O5S/c1-25(2)36-23-13-18-17-12-20(29)19-11-16(31-35-9-10-38)7-8-26(19,3)24(17)21(34)14-27(18,4)28(23,37-25)22(15-33)30-32(5)6/h7-8,11,17-18,20-21,23-24,33-34,38H,9-10,12-15H2,1-6H3/b30-22?,31-16+/t17-,18-,20-,21-,23+,24+,26-,27-,28+/m0/s1
• InChIKey: FOCNMVSKEVBOGE-NLJMVFQQSA-N
• XLogP: 3.36
• TPSA: 96.11 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	551.73
LogP ≤ 5	3.36
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (1S,2S,4R,8R,9S,11S,12S,13R,16E,19S)-8-[N-(dimethylamino)-C-(hydroxymethyl)carbonimidoyl]-19-fluoro-6,6,9,13-tetramethyl-16-(2-sulfanylethoxyimino)-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-11-ol?

The IUPAC name of (1S,2S,4R,8R,9S,11S,12S,13R,16E,19S)-8-[N-(dimethylamino)-C-(hydroxymethyl)carbonimidoyl]-19-fluoro-6,6,9,13-tetramethyl-16-(2-sulfanylethoxyimino)-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-11-ol (CID 59810006) is (1S,2S,4R,8R,9S,11S,12S,13R,16E,19S)-8-[N-(dimethylamino)-C-(hydroxymethyl)carbonimidoyl]-19-fluoro-6,6,9,13-tetramethyl-16-(2-sulfanylethoxyimino)-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-11-ol.

What is the SMILES notation for (1S,2S,4R,8R,9S,11S,12S,13R,16E,19S)-8-[N-(dimethylamino)-C-(hydroxymethyl)carbonimidoyl]-19-fluoro-6,6,9,13-tetramethyl-16-(2-sulfanylethoxyimino)-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-11-ol?

The canonical SMILES for (1S,2S,4R,8R,9S,11S,12S,13R,16E,19S)-8-[N-(dimethylamino)-C-(hydroxymethyl)carbonimidoyl]-19-fluoro-6,6,9,13-tetramethyl-16-(2-sulfanylethoxyimino)-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-11-ol is CN(C)N=C(CO)[C@@]12OC(C)(C)O[C@@H]1C[C@H]1[C@@H]3C[C@H](F)C4=C/C(=N/OCCS)C=C[C@]4(C)[C@H]3[C@@H](O)C[C@@]12C.

What is the InChIKey of (1S,2S,4R,8R,9S,11S,12S,13R,16E,19S)-8-[N-(dimethylamino)-C-(hydroxymethyl)carbonimidoyl]-19-fluoro-6,6,9,13-tetramethyl-16-(2-sulfanylethoxyimino)-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-11-ol?

The InChIKey is FOCNMVSKEVBOGE-NLJMVFQQSA-N. The full InChI is InChI=1S/C28H42FN3O5S/c1-25(2)36-23-13-18-17-12-20(29)19-11-16(31-35-9-10-38)7-8-26(19,3)24(17)21(34)14-27(18,4)28(23,37-25)22(15-33)30-32(5)6/h7-8,11,17-18,20-21,23-24,33-34,38H,9-10,12-15H2,1-6H3/b30-22?,31-16+/t17-,18-,20-,21-,23+,24+,26-,27-,28+/m0/s1.

What are the key properties of (1S,2S,4R,8R,9S,11S,12S,13R,16E,19S)-8-[N-(dimethylamino)-C-(hydroxymethyl)carbonimidoyl]-19-fluoro-6,6,9,13-tetramethyl-16-(2-sulfanylethoxyimino)-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-11-ol?

(1S,2S,4R,8R,9S,11S,12S,13R,16E,19S)-8-[N-(dimethylamino)-C-(hydroxymethyl)carbonimidoyl]-19-fluoro-6,6,9,13-tetramethyl-16-(2-sulfanylethoxyimino)-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-11-ol has a molecular weight of 551.73 g/mol, XLogP of 3.36, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,2S,4R,8R,9S,11S,12S,13R,16E,19S)-8-[N-(dimethylamino)-C-(hydroxymethyl)carbonimidoyl]-19-fluoro-6,6,9,13-tetramethyl-16-(2-sulfanylethoxyimino)-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-11-ol is sourced from PubChem (CID 59810006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).