(1S,2R,5R,7R,8R,9R,11R,14R,15R)-8-[(2S)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-9-methoxy-1,5,7,9,11,14-hexamethyl-16-[3-(4-pyridin-2-yltriazol-1-yl)propyl]-3,18-dioxa-13,16-diazabicyclo[13.3.0]octadecane-4,6,17-trione;methyl thiohypofluorite

C42H68FN7O9S — CID 160594684

About (1S,2R,5R,7R,8R,9R,11R,14R,15R)-8-[(2S)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-9-methoxy-1,5,7,9,11,14-hexamethyl-16-[3-(4-pyridin-2-yltriazol-1-yl)propyl]-3,18-dioxa-13,16-diazabicyclo[13.3.0]octadecane-4,6,17-trione;methyl thiohypofluorite

(1S,2R,5R,7R,8R,9R,11R,14R,15R)-8-[(2S)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-9-methoxy-1,5,7,9,11,14-hexamethyl-16-[3-(4-pyridin-2-yltriazol-1-yl)propyl]-3,18-dioxa-13,16-diazabicyclo[13.3.0]octadecane-4,6,17-trione;methyl thiohypofluorite (PubChem CID 160594684) has the molecular formula C42H68FN7O9S and a molecular weight of 866.11 g/mol. Its IUPAC name is (1S,2R,5R,7R,8R,9R,11R,14R,15R)-8-[(2S)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-9-methoxy-1,5,7,9,11,14-hexamethyl-16-[3-(4-pyridin-2-yltriazol-1-yl)propyl]-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,9R,11R,14R,15R)-8-[(2S)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-9-methoxy-1,5,7,9,11,14-hexamethyl-16-[3-(4-pyridin-2-yltriazol-1-yl)propyl]-3,18-dioxa-13,16-diazabicyclo[13.3.0]octadecane-4,6,17-trione;methyl thiohypofluorite
• PubChem CID: 160594684
• Molecular Formula: C42H68FN7O9S
• Molecular Weight: 866.11 g/mol
• Exact Mass: 865.48
• IUPAC Name: (1S,2R,5R,7R,8R,9R,11R,14R,15R)-8-[(2S)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-9-methoxy-1,5,7,9,11,14-hexamethyl-16-[3-(4-pyridin-2-yltriazol-1-yl)propyl]-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@](C)(OC)C[C@@H](C)CN[C@H](C)[C@H]2N(CCCn3cc(-c4ccccn4)nn3)C(=O)O[C@]12C.CSF
• InChI: InChI=1S/C41H65N7O9.CH3FS/c1-12-32-41(8)35(48(39(52)57-41)19-15-18-47-23-30(44-45-47)29-16-13-14-17-42-29)28(6)43-22-24(2)21-40(7,53-11)36(26(4)33(49)27(5)37(51)55-32)56-38-34(50)31(46(9)10)20-25(3)54-38;1-3-2/h13-14,16-17,23-28,31-32,34-36,38,43,50H,12,15,18-22H2,1-11H3;1H3/t24-,25?,26+,27-,28-,31?,32-,34?,35-,36-,38+,40-,41-;/m1./s1
• InChIKey: RDLZBZLEJMDBHB-VGUMSOBJSA-N
• XLogP: 4.94
• TPSA: 179.70 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 16
• Rotatable Bonds: 10
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	866.11
LogP ≤ 5	4.94
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (1S,2R,5R,7R,8R,9R,11R,14R,15R)-8-[(2S)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-9-methoxy-1,5,7,9,11,14-hexamethyl-16-[3-(4-pyridin-2-yltriazol-1-yl)propyl]-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,9R,11R,14R,15R)-8-[(2S)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-9-methoxy-1,5,7,9,11,14-hexamethyl-16-[3-(4-pyridin-2-yltriazol-1-yl)propyl]-3,18-dioxa-13,16-diazabicyclo[13.3.0]octadecane-4,6,17-trione;methyl thiohypofluorite (CID 160594684) is (1S,2R,5R,7R,8R,9R,11R,14R,15R)-8-[(2S)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-9-methoxy-1,5,7,9,11,14-hexamethyl-16-[3-(4-pyridin-2-yltriazol-1-yl)propyl]-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,9R,11R,14R,15R)-8-[(2S)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-9-methoxy-1,5,7,9,11,14-hexamethyl-16-[3-(4-pyridin-2-yltriazol-1-yl)propyl]-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,9R,11R,14R,15R)-8-[(2S)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-9-methoxy-1,5,7,9,11,14-hexamethyl-16-[3-(4-pyridin-2-yltriazol-1-yl)propyl]-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@](C)(OC)C[C@@H](C)CN[C@H](C)[C@H]2N(CCCn3cc(-c4ccccn4)nn3)C(=O)O[C@]12C.CSF.

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

The InChIKey is RDLZBZLEJMDBHB-VGUMSOBJSA-N. The full InChI is InChI=1S/C41H65N7O9.CH3FS/c1-12-32-41(8)35(48(39(52)57-41)19-15-18-47-23-30(44-45-47)29-16-13-14-17-42-29)28(6)43-22-24(2)21-40(7,53-11)36(26(4)33(49)27(5)37(51)55-32)56-38-34(50)31(46(9)10)20-25(3)54-38;1-3-2/h13-14,16-17,23-28,31-32,34-36,38,43,50H,12,15,18-22H2,1-11H3;1H3/t24-,25?,26+,27-,28-,31?,32-,34?,35-,36-,38+,40-,41-;/m1./s1.

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

(1S,2R,5R,7R,8R,9R,11R,14R,15R)-8-[(2S)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-9-methoxy-1,5,7,9,11,14-hexamethyl-16-[3-(4-pyridin-2-yltriazol-1-yl)propyl]-3,18-dioxa-13,16-diazabicyclo[13.3.0]octadecane-4,6,17-trione;methyl thiohypofluorite has a molecular weight of 866.11 g/mol, XLogP of 4.94, 10 rotatable bonds, 2 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,2R,5R,7R,8R,9R,11R,14R,15R)-8-[(2S)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-9-methoxy-1,5,7,9,11,14-hexamethyl-16-[3-(4-pyridin-2-yltriazol-1-yl)propyl]-3,18-dioxa-13,16-diazabicyclo[13.3.0]octadecane-4,6,17-trione;methyl thiohypofluorite is sourced from PubChem (CID 160594684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).