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

C42H68FN7O9S — CID 161476696

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

(1S,2R,5R,8R,9S,11R,14R,15R)-8-[(2S)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-9-methoxy-1,5,9,11,14-pentamethyl-16-[4-(4-pyridin-2-yltriazol-1-yl)butyl]-3,18-dioxa-13,16-diazabicyclo[13.3.0]octadecane-4,6,17-trione;methyl thiohypofluorite (PubChem CID 161476696) has the molecular formula C42H68FN7O9S and a molecular weight of 866.11 g/mol. Its IUPAC name is (1S,2R,5R,8R,9S,11R,14R,15R)-8-[(2S)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-9-methoxy-1,5,9,11,14-pentamethyl-16-[4-(4-pyridin-2-yltriazol-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,8R,9S,11R,14R,15R)-8-[(2S)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-9-methoxy-1,5,9,11,14-pentamethyl-16-[4-(4-pyridin-2-yltriazol-1-yl)butyl]-3,18-dioxa-13,16-diazabicyclo[13.3.0]octadecane-4,6,17-trione;methyl thiohypofluorite
• PubChem CID: 161476696
• Molecular Formula: C42H68FN7O9S
• Molecular Weight: 866.11 g/mol
• Exact Mass: 865.48
• IUPAC Name: (1S,2R,5R,8R,9S,11R,14R,15R)-8-[(2S)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-9-methoxy-1,5,9,11,14-pentamethyl-16-[4-(4-pyridin-2-yltriazol-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[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(CCCCn3cc(-c4ccccn4)nn3)C(=O)O[C@]12C.CSF
• InChI: InChI=1S/C41H65N7O9.CH3FS/c1-11-33-41(7)36(48(39(52)57-41)19-15-14-18-47-24-30(44-45-47)29-16-12-13-17-42-29)28(5)43-23-25(2)22-40(6,53-10)34(21-32(49)27(4)37(51)55-33)56-38-35(50)31(46(8)9)20-26(3)54-38;1-3-2/h12-13,16-17,24-28,31,33-36,38,43,50H,11,14-15,18-23H2,1-10H3;1H3/t25-,26?,27-,28-,31?,33-,34-,35?,36-,38+,40+,41-;/m1./s1
• InChIKey: WDUQQXIVTFQIDH-MYYFWMDNSA-N
• XLogP: 5.09
• TPSA: 179.70 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 16
• Rotatable Bonds: 11
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	866.11
LogP ≤ 5	5.09
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	16

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 (1S,2R,5R,8R,9S,11R,14R,15R)-8-[(2S)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-9-methoxy-1,5,9,11,14-pentamethyl-16-[4-(4-pyridin-2-yltriazol-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,8R,9S,11R,14R,15R)-8-[(2S)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-9-methoxy-1,5,9,11,14-pentamethyl-16-[4-(4-pyridin-2-yltriazol-1-yl)butyl]-3,18-dioxa-13,16-diazabicyclo[13.3.0]octadecane-4,6,17-trione;methyl thiohypofluorite (CID 161476696) is (1S,2R,5R,8R,9S,11R,14R,15R)-8-[(2S)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-9-methoxy-1,5,9,11,14-pentamethyl-16-[4-(4-pyridin-2-yltriazol-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,8R,9S,11R,14R,15R)-8-[(2S)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-9-methoxy-1,5,9,11,14-pentamethyl-16-[4-(4-pyridin-2-yltriazol-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,8R,9S,11R,14R,15R)-8-[(2S)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-9-methoxy-1,5,9,11,14-pentamethyl-16-[4-(4-pyridin-2-yltriazol-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[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(CCCCn3cc(-c4ccccn4)nn3)C(=O)O[C@]12C.CSF.

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

The InChIKey is WDUQQXIVTFQIDH-MYYFWMDNSA-N. The full InChI is InChI=1S/C41H65N7O9.CH3FS/c1-11-33-41(7)36(48(39(52)57-41)19-15-14-18-47-24-30(44-45-47)29-16-12-13-17-42-29)28(5)43-23-25(2)22-40(6,53-10)34(21-32(49)27(4)37(51)55-33)56-38-35(50)31(46(8)9)20-26(3)54-38;1-3-2/h12-13,16-17,24-28,31,33-36,38,43,50H,11,14-15,18-23H2,1-10H3;1H3/t25-,26?,27-,28-,31?,33-,34-,35?,36-,38+,40+,41-;/m1./s1.

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

(1S,2R,5R,8R,9S,11R,14R,15R)-8-[(2S)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-9-methoxy-1,5,9,11,14-pentamethyl-16-[4-(4-pyridin-2-yltriazol-1-yl)butyl]-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 5.09, 11 rotatable bonds, 2 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,2R,5R,8R,9S,11R,14R,15R)-8-[(2S)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-9-methoxy-1,5,9,11,14-pentamethyl-16-[4-(4-pyridin-2-yltriazol-1-yl)butyl]-3,18-dioxa-13,16-diazabicyclo[13.3.0]octadecane-4,6,17-trione;methyl thiohypofluorite is sourced from PubChem (CID 161476696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).