(1S,2R,5R,7R,8R,11R,14R,15R)-13-acetyl-8-[(2S)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-9,9-dimethoxy-1,5,7,11,14-pentamethyl-16-[4-[4-(1,3-thiazol-2-yl)triazol-1-yl]butyl]-3,18-dioxa-13,16-diazabicyclo[13.3.0]octadecane-4,6,17-trione;methyl thiohypofluorite

C43H70FN7O11S2 — CID 161325671

About (1S,2R,5R,7R,8R,11R,14R,15R)-13-acetyl-8-[(2S)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-9,9-dimethoxy-1,5,7,11,14-pentamethyl-16-[4-[4-(1,3-thiazol-2-yl)triazol-1-yl]butyl]-3,18-dioxa-13,16-diazabicyclo[13.3.0]octadecane-4,6,17-trione;methyl thiohypofluorite

(1S,2R,5R,7R,8R,11R,14R,15R)-13-acetyl-8-[(2S)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-9,9-dimethoxy-1,5,7,11,14-pentamethyl-16-[4-[4-(1,3-thiazol-2-yl)triazol-1-yl]butyl]-3,18-dioxa-13,16-diazabicyclo[13.3.0]octadecane-4,6,17-trione;methyl thiohypofluorite (PubChem CID 161325671) has the molecular formula C43H70FN7O11S2 and a molecular weight of 944.20 g/mol. Its IUPAC name is (1S,2R,5R,7R,8R,11R,14R,15R)-13-acetyl-8-[(2S)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-9,9-dimethoxy-1,5,7,11,14-pentamethyl-16-[4-[4-(1,3-thiazol-2-yl)triazol-1-yl]butyl]-3,18-dioxa-13,16-diazabicyclo[13.3.0]octadecane-4,6,17-trione;methyl thiohypofluorite.

Molecular Properties

• Compound Name: (1S,2R,5R,7R,8R,11R,14R,15R)-13-acetyl-8-[(2S)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-9,9-dimethoxy-1,5,7,11,14-pentamethyl-16-[4-[4-(1,3-thiazol-2-yl)triazol-1-yl]butyl]-3,18-dioxa-13,16-diazabicyclo[13.3.0]octadecane-4,6,17-trione;methyl thiohypofluorite
• PubChem CID: 161325671
• Molecular Formula: C43H70FN7O11S2
• Molecular Weight: 944.20 g/mol
• Exact Mass: 943.46
• IUPAC Name: (1S,2R,5R,7R,8R,11R,14R,15R)-13-acetyl-8-[(2S)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-9,9-dimethoxy-1,5,7,11,14-pentamethyl-16-[4-[4-(1,3-thiazol-2-yl)triazol-1-yl]butyl]-3,18-dioxa-13,16-diazabicyclo[13.3.0]octadecane-4,6,17-trione;methyl thiohypofluorite
• SMILES: CC[C@H]1OC(=O)[C@H](C)C(=O)[C@H](C)[C@@H](O[C@@H]2OC(C)CC(N(C)C)C2O)C(OC)(OC)C[C@@H](C)CN(C(C)=O)[C@H](C)[C@H]2N(CCCCn3cc(-c4nccs4)nn3)C(=O)O[C@]12C.CSF
• InChI: InChI=1S/C42H67N7O11S.CH3FS/c1-13-32-41(8)35(48(40(54)60-41)18-15-14-17-47-23-30(44-45-47)37-43-16-19-61-37)28(6)49(29(7)50)22-24(2)21-42(55-11,56-12)36(26(4)33(51)27(5)38(53)58-32)59-39-34(52)31(46(9)10)20-25(3)57-39;1-3-2/h16,19,23-28,31-32,34-36,39,52H,13-15,17-18,20-22H2,1-12H3;1H3/t24-,25?,26+,27-,28-,31?,32-,34?,35-,36-,39+,41-;/m1./s1
• InChIKey: VKSSJYDEJDCUAR-ZFIGBBKVSA-N
• XLogP: 5.24
• TPSA: 197.21 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 18
• Rotatable Bonds: 12
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	944.20
LogP ≤ 5	5.24
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (1S,2R,5R,7R,8R,11R,14R,15R)-13-acetyl-8-[(2S)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-9,9-dimethoxy-1,5,7,11,14-pentamethyl-16-[4-[4-(1,3-thiazol-2-yl)triazol-1-yl]butyl]-3,18-dioxa-13,16-diazabicyclo[13.3.0]octadecane-4,6,17-trione;methyl thiohypofluorite?

The IUPAC name of (1S,2R,5R,7R,8R,11R,14R,15R)-13-acetyl-8-[(2S)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-9,9-dimethoxy-1,5,7,11,14-pentamethyl-16-[4-[4-(1,3-thiazol-2-yl)triazol-1-yl]butyl]-3,18-dioxa-13,16-diazabicyclo[13.3.0]octadecane-4,6,17-trione;methyl thiohypofluorite (CID 161325671) is (1S,2R,5R,7R,8R,11R,14R,15R)-13-acetyl-8-[(2S)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-9,9-dimethoxy-1,5,7,11,14-pentamethyl-16-[4-[4-(1,3-thiazol-2-yl)triazol-1-yl]butyl]-3,18-dioxa-13,16-diazabicyclo[13.3.0]octadecane-4,6,17-trione;methyl thiohypofluorite.

What is the SMILES notation for (1S,2R,5R,7R,8R,11R,14R,15R)-13-acetyl-8-[(2S)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-9,9-dimethoxy-1,5,7,11,14-pentamethyl-16-[4-[4-(1,3-thiazol-2-yl)triazol-1-yl]butyl]-3,18-dioxa-13,16-diazabicyclo[13.3.0]octadecane-4,6,17-trione;methyl thiohypofluorite?

The canonical SMILES for (1S,2R,5R,7R,8R,11R,14R,15R)-13-acetyl-8-[(2S)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-9,9-dimethoxy-1,5,7,11,14-pentamethyl-16-[4-[4-(1,3-thiazol-2-yl)triazol-1-yl]butyl]-3,18-dioxa-13,16-diazabicyclo[13.3.0]octadecane-4,6,17-trione;methyl thiohypofluorite is CC[C@H]1OC(=O)[C@H](C)C(=O)[C@H](C)[C@@H](O[C@@H]2OC(C)CC(N(C)C)C2O)C(OC)(OC)C[C@@H](C)CN(C(C)=O)[C@H](C)[C@H]2N(CCCCn3cc(-c4nccs4)nn3)C(=O)O[C@]12C.CSF.

What is the InChIKey of (1S,2R,5R,7R,8R,11R,14R,15R)-13-acetyl-8-[(2S)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-9,9-dimethoxy-1,5,7,11,14-pentamethyl-16-[4-[4-(1,3-thiazol-2-yl)triazol-1-yl]butyl]-3,18-dioxa-13,16-diazabicyclo[13.3.0]octadecane-4,6,17-trione;methyl thiohypofluorite?

The InChIKey is VKSSJYDEJDCUAR-ZFIGBBKVSA-N. The full InChI is InChI=1S/C42H67N7O11S.CH3FS/c1-13-32-41(8)35(48(40(54)60-41)18-15-14-17-47-23-30(44-45-47)37-43-16-19-61-37)28(6)49(29(7)50)22-24(2)21-42(55-11,56-12)36(26(4)33(51)27(5)38(53)58-32)59-39-34(52)31(46(9)10)20-25(3)57-39;1-3-2/h16,19,23-28,31-32,34-36,39,52H,13-15,17-18,20-22H2,1-12H3;1H3/t24-,25?,26+,27-,28-,31?,32-,34?,35-,36-,39+,41-;/m1./s1.

What are the key properties of (1S,2R,5R,7R,8R,11R,14R,15R)-13-acetyl-8-[(2S)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-9,9-dimethoxy-1,5,7,11,14-pentamethyl-16-[4-[4-(1,3-thiazol-2-yl)triazol-1-yl]butyl]-3,18-dioxa-13,16-diazabicyclo[13.3.0]octadecane-4,6,17-trione;methyl thiohypofluorite?

(1S,2R,5R,7R,8R,11R,14R,15R)-13-acetyl-8-[(2S)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-9,9-dimethoxy-1,5,7,11,14-pentamethyl-16-[4-[4-(1,3-thiazol-2-yl)triazol-1-yl]butyl]-3,18-dioxa-13,16-diazabicyclo[13.3.0]octadecane-4,6,17-trione;methyl thiohypofluorite has a molecular weight of 944.20 g/mol, XLogP of 5.24, 12 rotatable bonds, 1 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,2R,5R,7R,8R,11R,14R,15R)-13-acetyl-8-[(2S)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-9,9-dimethoxy-1,5,7,11,14-pentamethyl-16-[4-[4-(1,3-thiazol-2-yl)triazol-1-yl]butyl]-3,18-dioxa-13,16-diazabicyclo[13.3.0]octadecane-4,6,17-trione;methyl thiohypofluorite is sourced from PubChem (CID 161325671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).