(1R,2R)-N-[(10S,23S)-10-ethyl-18-fluoro-10-hydroxy-19-methyl-9-oxo-5-sulfanylidene-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaen-23-yl]-2-(hydroxymethyl)cyclopropane-1-carbothioamide

C29H28FN3O4S2 — CID 177087492

About (1R,2R)-N-[(10S,23S)-10-ethyl-18-fluoro-10-hydroxy-19-methyl-9-oxo-5-sulfanylidene-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaen-23-yl]-2-(hydroxymethyl)cyclopropane-1-carbothioamide

(1R,2R)-N-[(10S,23S)-10-ethyl-18-fluoro-10-hydroxy-19-methyl-9-oxo-5-sulfanylidene-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaen-23-yl]-2-(hydroxymethyl)cyclopropane-1-carbothioamide (PubChem CID 177087492) has the molecular formula C29H28FN3O4S2 and a molecular weight of 565.69 g/mol. Its IUPAC name is (1R,2R)-N-[(10S,23S)-10-ethyl-18-fluoro-10-hydroxy-19-methyl-9-oxo-5-sulfanylidene-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaen-23-yl]-2-(hydroxymethyl)cyclopropane-1-carbothioamide.

Molecular Properties

• Compound Name: (1R,2R)-N-[(10S,23S)-10-ethyl-18-fluoro-10-hydroxy-19-methyl-9-oxo-5-sulfanylidene-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaen-23-yl]-2-(hydroxymethyl)cyclopropane-1-carbothioamide
• PubChem CID: 177087492
• Molecular Formula: C29H28FN3O4S2
• Molecular Weight: 565.69 g/mol
• Exact Mass: 565.15
• IUPAC Name: (1R,2R)-N-[(10S,23S)-10-ethyl-18-fluoro-10-hydroxy-19-methyl-9-oxo-5-sulfanylidene-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaen-23-yl]-2-(hydroxymethyl)cyclopropane-1-carbothioamide
• SMILES: CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=S)Cc2c-1nc1cc(F)c(C)c3c1c2[C@@H](NC(=S)[C@@H]1C[C@H]1CO)CC3
• InChI: InChI=1S/C29H28FN3O4S2/c1-3-29(36)18-7-22-25-16(9-33(22)27(39)17(18)11-37-28(29)35)24-20(32-26(38)15-6-13(15)10-34)5-4-14-12(2)19(30)8-21(31-25)23(14)24/h7-8,13,15,20,34,36H,3-6,9-11H2,1-2H3,(H,32,38)/t13-,15+,20-,29-/m0/s1
• InChIKey: GYKVXSOWKYNYSE-LJFJCNKYSA-N
• XLogP: 4.43
• TPSA: 96.61 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	565.69
LogP ≤ 5	4.43
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (1R,2R)-N-[(10S,23S)-10-ethyl-18-fluoro-10-hydroxy-19-methyl-9-oxo-5-sulfanylidene-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaen-23-yl]-2-(hydroxymethyl)cyclopropane-1-carbothioamide?

The IUPAC name of (1R,2R)-N-[(10S,23S)-10-ethyl-18-fluoro-10-hydroxy-19-methyl-9-oxo-5-sulfanylidene-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaen-23-yl]-2-(hydroxymethyl)cyclopropane-1-carbothioamide (CID 177087492) is (1R,2R)-N-[(10S,23S)-10-ethyl-18-fluoro-10-hydroxy-19-methyl-9-oxo-5-sulfanylidene-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaen-23-yl]-2-(hydroxymethyl)cyclopropane-1-carbothioamide.

What is the SMILES notation for (1R,2R)-N-[(10S,23S)-10-ethyl-18-fluoro-10-hydroxy-19-methyl-9-oxo-5-sulfanylidene-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaen-23-yl]-2-(hydroxymethyl)cyclopropane-1-carbothioamide?

The canonical SMILES for (1R,2R)-N-[(10S,23S)-10-ethyl-18-fluoro-10-hydroxy-19-methyl-9-oxo-5-sulfanylidene-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaen-23-yl]-2-(hydroxymethyl)cyclopropane-1-carbothioamide is CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=S)Cc2c-1nc1cc(F)c(C)c3c1c2[C@@H](NC(=S)[C@@H]1C[C@H]1CO)CC3.

What is the InChIKey of (1R,2R)-N-[(10S,23S)-10-ethyl-18-fluoro-10-hydroxy-19-methyl-9-oxo-5-sulfanylidene-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaen-23-yl]-2-(hydroxymethyl)cyclopropane-1-carbothioamide?

The InChIKey is GYKVXSOWKYNYSE-LJFJCNKYSA-N. The full InChI is InChI=1S/C29H28FN3O4S2/c1-3-29(36)18-7-22-25-16(9-33(22)27(39)17(18)11-37-28(29)35)24-20(32-26(38)15-6-13(15)10-34)5-4-14-12(2)19(30)8-21(31-25)23(14)24/h7-8,13,15,20,34,36H,3-6,9-11H2,1-2H3,(H,32,38)/t13-,15+,20-,29-/m0/s1.

What are the key properties of (1R,2R)-N-[(10S,23S)-10-ethyl-18-fluoro-10-hydroxy-19-methyl-9-oxo-5-sulfanylidene-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaen-23-yl]-2-(hydroxymethyl)cyclopropane-1-carbothioamide?

(1R,2R)-N-[(10S,23S)-10-ethyl-18-fluoro-10-hydroxy-19-methyl-9-oxo-5-sulfanylidene-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaen-23-yl]-2-(hydroxymethyl)cyclopropane-1-carbothioamide has a molecular weight of 565.69 g/mol, XLogP of 4.43, 4 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,2R)-N-[(10S,23S)-10-ethyl-18-fluoro-10-hydroxy-19-methyl-9-oxo-5-sulfanylidene-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaen-23-yl]-2-(hydroxymethyl)cyclopropane-1-carbothioamide is sourced from PubChem (CID 177087492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).