(1S,2R,5R,8R,9S,11R,14R,15R)-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;molecular hydrogen

C40H66N8O9 — CID 167561702

About (1S,2R,5R,8R,9S,11R,14R,15R)-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;molecular hydrogen

(1S,2R,5R,8R,9S,11R,14R,15R)-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;molecular hydrogen (PubChem CID 167561702) has the molecular formula C40H66N8O9 and a molecular weight of 803.01 g/mol. Its IUPAC name is (1S,2R,5R,8R,9S,11R,14R,15R)-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;molecular hydrogen.

Molecular Properties

• Compound Name: (1S,2R,5R,8R,9S,11R,14R,15R)-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;molecular hydrogen
• PubChem CID: 167561702
• Molecular Formula: C40H66N8O9
• Molecular Weight: 803.01 g/mol
• Exact Mass: 802.50
• IUPAC Name: (1S,2R,5R,8R,9S,11R,14R,15R)-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;molecular hydrogen
• SMILES: 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@H](C)[C@H]2N(CCCCn3cc(-c4cccnn4)nn3)C(=O)O[C@]12C.[H][H]
• InChI: InChI=1S/C40H64N8O9.H2/c1-11-32-40(7)35(48(38(52)57-40)18-13-12-17-47-23-29(44-45-47)28-15-14-16-42-43-28)27(5)41-22-24(2)21-39(6,53-10)33(20-31(49)26(4)36(51)55-32)56-37-34(50)30(46(8)9)19-25(3)54-37;/h14-16,23-27,30,32-35,37,41,50H,11-13,17-22H2,1-10H3;1H/t24-,25-,26-,27-,30?,32-,33-,34?,35-,37+,39+,40-;/m1./s1
• InChIKey: DSYCFOUJTKQHMO-WDUGEYGTSA-N
• XLogP: 3.49
• TPSA: 192.59 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 16
• Rotatable Bonds: 11
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	803.01
LogP ≤ 5	3.49
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,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;molecular hydrogen?

The IUPAC name of (1S,2R,5R,8R,9S,11R,14R,15R)-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;molecular hydrogen (CID 167561702) is (1S,2R,5R,8R,9S,11R,14R,15R)-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;molecular hydrogen.

What is the SMILES notation for (1S,2R,5R,8R,9S,11R,14R,15R)-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;molecular hydrogen?

The canonical SMILES for (1S,2R,5R,8R,9S,11R,14R,15R)-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;molecular hydrogen is 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@H](C)[C@H]2N(CCCCn3cc(-c4cccnn4)nn3)C(=O)O[C@]12C.[H][H].

What is the InChIKey of (1S,2R,5R,8R,9S,11R,14R,15R)-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;molecular hydrogen?

The InChIKey is DSYCFOUJTKQHMO-WDUGEYGTSA-N. The full InChI is InChI=1S/C40H64N8O9.H2/c1-11-32-40(7)35(48(38(52)57-40)18-13-12-17-47-23-29(44-45-47)28-15-14-16-42-43-28)27(5)41-22-24(2)21-39(6,53-10)33(20-31(49)26(4)36(51)55-32)56-37-34(50)30(46(8)9)19-25(3)54-37;/h14-16,23-27,30,32-35,37,41,50H,11-13,17-22H2,1-10H3;1H/t24-,25-,26-,27-,30?,32-,33-,34?,35-,37+,39+,40-;/m1./s1.

What are the key properties of (1S,2R,5R,8R,9S,11R,14R,15R)-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;molecular hydrogen?

(1S,2R,5R,8R,9S,11R,14R,15R)-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;molecular hydrogen has a molecular weight of 803.01 g/mol, XLogP of 3.49, 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,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;molecular hydrogen is sourced from PubChem (CID 167561702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).