(1S,2R,5R,8R,9R,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-(1,3-thiazol-2-yl)triazol-1-yl]butyl]-3,18-dioxa-13,16-diazabicyclo[13.3.0]octadecane-4,6,17-trione;molecular hydrogen

C39H65N7O9S — CID 167563023

About (1S,2R,5R,8R,9R,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-(1,3-thiazol-2-yl)triazol-1-yl]butyl]-3,18-dioxa-13,16-diazabicyclo[13.3.0]octadecane-4,6,17-trione;molecular hydrogen

(1S,2R,5R,8R,9R,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-(1,3-thiazol-2-yl)triazol-1-yl]butyl]-3,18-dioxa-13,16-diazabicyclo[13.3.0]octadecane-4,6,17-trione;molecular hydrogen (PubChem CID 167563023) has the molecular formula C39H65N7O9S and a molecular weight of 808.06 g/mol. Its IUPAC name is (1S,2R,5R,8R,9R,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-(1,3-thiazol-2-yl)triazol-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,9R,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-(1,3-thiazol-2-yl)triazol-1-yl]butyl]-3,18-dioxa-13,16-diazabicyclo[13.3.0]octadecane-4,6,17-trione;molecular hydrogen
• PubChem CID: 167563023
• Molecular Formula: C39H65N7O9S
• Molecular Weight: 808.06 g/mol
• Exact Mass: 807.46
• IUPAC Name: (1S,2R,5R,8R,9R,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-(1,3-thiazol-2-yl)triazol-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(-c4nccs4)nn3)C(=O)O[C@]12C.[H][H]
• InChI: InChI=1S/C39H63N7O9S.H2/c1-11-30-39(7)33(46(37(50)55-39)16-13-12-15-45-22-27(42-43-45)34-40-14-17-56-34)26(5)41-21-23(2)20-38(6,51-10)31(19-29(47)25(4)35(49)53-30)54-36-32(48)28(44(8)9)18-24(3)52-36;/h14,17,22-26,28,30-33,36,41,48H,11-13,15-16,18-21H2,1-10H3;1H/t23-,24-,25-,26-,28?,30-,31-,32?,33-,36+,38-,39-;/m1./s1
• InChIKey: DXHULIJXXJOFCF-UQBKVJRZSA-N
• XLogP: 4.16
• TPSA: 179.70 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 16
• Rotatable Bonds: 11
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	808.06
LogP ≤ 5	4.16
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,9R,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-(1,3-thiazol-2-yl)triazol-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,9R,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-(1,3-thiazol-2-yl)triazol-1-yl]butyl]-3,18-dioxa-13,16-diazabicyclo[13.3.0]octadecane-4,6,17-trione;molecular hydrogen (CID 167563023) is (1S,2R,5R,8R,9R,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-(1,3-thiazol-2-yl)triazol-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,9R,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-(1,3-thiazol-2-yl)triazol-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,9R,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-(1,3-thiazol-2-yl)triazol-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(-c4nccs4)nn3)C(=O)O[C@]12C.[H][H].

What is the InChIKey of (1S,2R,5R,8R,9R,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-(1,3-thiazol-2-yl)triazol-1-yl]butyl]-3,18-dioxa-13,16-diazabicyclo[13.3.0]octadecane-4,6,17-trione;molecular hydrogen?

The InChIKey is DXHULIJXXJOFCF-UQBKVJRZSA-N. The full InChI is InChI=1S/C39H63N7O9S.H2/c1-11-30-39(7)33(46(37(50)55-39)16-13-12-15-45-22-27(42-43-45)34-40-14-17-56-34)26(5)41-21-23(2)20-38(6,51-10)31(19-29(47)25(4)35(49)53-30)54-36-32(48)28(44(8)9)18-24(3)52-36;/h14,17,22-26,28,30-33,36,41,48H,11-13,15-16,18-21H2,1-10H3;1H/t23-,24-,25-,26-,28?,30-,31-,32?,33-,36+,38-,39-;/m1./s1.

What are the key properties of (1S,2R,5R,8R,9R,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-(1,3-thiazol-2-yl)triazol-1-yl]butyl]-3,18-dioxa-13,16-diazabicyclo[13.3.0]octadecane-4,6,17-trione;molecular hydrogen?

(1S,2R,5R,8R,9R,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-(1,3-thiazol-2-yl)triazol-1-yl]butyl]-3,18-dioxa-13,16-diazabicyclo[13.3.0]octadecane-4,6,17-trione;molecular hydrogen has a molecular weight of 808.06 g/mol, XLogP of 4.16, 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,9R,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-(1,3-thiazol-2-yl)triazol-1-yl]butyl]-3,18-dioxa-13,16-diazabicyclo[13.3.0]octadecane-4,6,17-trione;molecular hydrogen is sourced from PubChem (CID 167563023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).