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

C43H70N8O10 — CID 167532736

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

(1S,2R,5R,8R,9R,11R,14R,15R)-13-acetyl-8-[(2S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-9-methoxy-1,5,9,11,14-pentamethyl-16-[4-(4-pyridazin-3-yltriazol-1-yl)butyl]-3,18-dioxa-13,16-diazabicyclo[13.3.0]octadecane-4,6,17-trione;methane (PubChem CID 167532736) has the molecular formula C43H70N8O10 and a molecular weight of 859.08 g/mol. Its IUPAC name is (1S,2R,5R,8R,9R,11R,14R,15R)-13-acetyl-8-[(2S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-9-methoxy-1,5,9,11,14-pentamethyl-16-[4-(4-pyridazin-3-yltriazol-1-yl)butyl]-3,18-dioxa-13,16-diazabicyclo[13.3.0]octadecane-4,6,17-trione;methane.

Molecular Properties

• Compound Name: (1S,2R,5R,8R,9R,11R,14R,15R)-13-acetyl-8-[(2S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-9-methoxy-1,5,9,11,14-pentamethyl-16-[4-(4-pyridazin-3-yltriazol-1-yl)butyl]-3,18-dioxa-13,16-diazabicyclo[13.3.0]octadecane-4,6,17-trione;methane
• PubChem CID: 167532736
• Molecular Formula: C43H70N8O10
• Molecular Weight: 859.08 g/mol
• Exact Mass: 858.52
• IUPAC Name: (1S,2R,5R,8R,9R,11R,14R,15R)-13-acetyl-8-[(2S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-9-methoxy-1,5,9,11,14-pentamethyl-16-[4-(4-pyridazin-3-yltriazol-1-yl)butyl]-3,18-dioxa-13,16-diazabicyclo[13.3.0]octadecane-4,6,17-trione;methane
• SMILES: C.CC[C@H]1OC(=O)[C@H](C)C(=O)C[C@@H](O[C@@H]2O[C@H](C)CC(N(C)C)C2O)[C@](C)(OC)C[C@@H](C)CN(C(C)=O)[C@H](C)[C@H]2N(CCCCn3cc(-c4cccnn4)nn3)C(=O)O[C@]12C
• InChI: InChI=1S/C42H66N8O10.CH4/c1-12-34-42(8)37(49(40(55)60-42)19-14-13-18-48-24-31(45-46-48)30-16-15-17-43-44-30)28(5)50(29(6)51)23-25(2)22-41(7,56-11)35(21-33(52)27(4)38(54)58-34)59-39-36(53)32(47(9)10)20-26(3)57-39;/h15-17,24-28,32,34-37,39,53H,12-14,18-23H2,1-11H3;1H4/t25-,26-,27-,28-,32?,34-,35-,36?,37-,39+,41-,42-;/m1./s1
• InChIKey: AEQDALBLTZTPNK-WXWLNNCISA-N
• XLogP: 4.14
• TPSA: 200.87 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 16
• Rotatable Bonds: 11
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	859.08
LogP ≤ 5	4.14
H-Bond Donors ≤ 5	1
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,9R,11R,14R,15R)-13-acetyl-8-[(2S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-9-methoxy-1,5,9,11,14-pentamethyl-16-[4-(4-pyridazin-3-yltriazol-1-yl)butyl]-3,18-dioxa-13,16-diazabicyclo[13.3.0]octadecane-4,6,17-trione;methane?

The IUPAC name of (1S,2R,5R,8R,9R,11R,14R,15R)-13-acetyl-8-[(2S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-9-methoxy-1,5,9,11,14-pentamethyl-16-[4-(4-pyridazin-3-yltriazol-1-yl)butyl]-3,18-dioxa-13,16-diazabicyclo[13.3.0]octadecane-4,6,17-trione;methane (CID 167532736) is (1S,2R,5R,8R,9R,11R,14R,15R)-13-acetyl-8-[(2S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-9-methoxy-1,5,9,11,14-pentamethyl-16-[4-(4-pyridazin-3-yltriazol-1-yl)butyl]-3,18-dioxa-13,16-diazabicyclo[13.3.0]octadecane-4,6,17-trione;methane.

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

The canonical SMILES for (1S,2R,5R,8R,9R,11R,14R,15R)-13-acetyl-8-[(2S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-9-methoxy-1,5,9,11,14-pentamethyl-16-[4-(4-pyridazin-3-yltriazol-1-yl)butyl]-3,18-dioxa-13,16-diazabicyclo[13.3.0]octadecane-4,6,17-trione;methane is C.CC[C@H]1OC(=O)[C@H](C)C(=O)C[C@@H](O[C@@H]2O[C@H](C)CC(N(C)C)C2O)[C@](C)(OC)C[C@@H](C)CN(C(C)=O)[C@H](C)[C@H]2N(CCCCn3cc(-c4cccnn4)nn3)C(=O)O[C@]12C.

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

The InChIKey is AEQDALBLTZTPNK-WXWLNNCISA-N. The full InChI is InChI=1S/C42H66N8O10.CH4/c1-12-34-42(8)37(49(40(55)60-42)19-14-13-18-48-24-31(45-46-48)30-16-15-17-43-44-30)28(5)50(29(6)51)23-25(2)22-41(7,56-11)35(21-33(52)27(4)38(54)58-34)59-39-36(53)32(47(9)10)20-26(3)57-39;/h15-17,24-28,32,34-37,39,53H,12-14,18-23H2,1-11H3;1H4/t25-,26-,27-,28-,32?,34-,35-,36?,37-,39+,41-,42-;/m1./s1.

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

(1S,2R,5R,8R,9R,11R,14R,15R)-13-acetyl-8-[(2S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-9-methoxy-1,5,9,11,14-pentamethyl-16-[4-(4-pyridazin-3-yltriazol-1-yl)butyl]-3,18-dioxa-13,16-diazabicyclo[13.3.0]octadecane-4,6,17-trione;methane has a molecular weight of 859.08 g/mol, XLogP of 4.14, 11 rotatable bonds, 1 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,2R,5R,8R,9R,11R,14R,15R)-13-acetyl-8-[(2S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-9-methoxy-1,5,9,11,14-pentamethyl-16-[4-(4-pyridazin-3-yltriazol-1-yl)butyl]-3,18-dioxa-13,16-diazabicyclo[13.3.0]octadecane-4,6,17-trione;methane is sourced from PubChem (CID 167532736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).