(1S,2R,8R,9R,11R,14R,15R)-8-[(2S,3R,6R)-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

C41H65N7O9 — CID 140928733

About (1S,2R,8R,9R,11R,14R,15R)-8-[(2S,3R,6R)-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

(1S,2R,8R,9R,11R,14R,15R)-8-[(2S,3R,6R)-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 (PubChem CID 140928733) has the molecular formula C41H65N7O9 and a molecular weight of 800.01 g/mol. Its IUPAC name is (1S,2R,8R,9R,11R,14R,15R)-8-[(2S,3R,6R)-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.

Molecular Properties

• Compound Name: (1S,2R,8R,9R,11R,14R,15R)-8-[(2S,3R,6R)-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
• PubChem CID: 140928733
• Molecular Formula: C41H65N7O9
• Molecular Weight: 800.01 g/mol
• Exact Mass: 799.48
• IUPAC Name: (1S,2R,8R,9R,11R,14R,15R)-8-[(2S,3R,6R)-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
• SMILES: CC[C@H]1OC(=O)C(C)C(=O)C[C@@H](O[C@@H]2O[C@H](C)CC(N(C)C)[C@H]2O)[C@](C)(OC)C[C@@H](C)CN[C@H](C)[C@H]2N(CCCCn3cc(-c4ccccn4)nn3)C(=O)O[C@]12C
• InChI: InChI=1S/C41H65N7O9/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/h12-13,16-17,24-28,31,33-36,38,43,50H,11,14-15,18-23H2,1-10H3/t25-,26-,27?,28-,31?,33-,34-,35-,36-,38+,40-,41-/m1/s1
• InChIKey: UUYQNHRCRCMWOS-YYODANBYSA-N
• XLogP: 3.85
• TPSA: 179.70 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 15
• Rotatable Bonds: 11
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	800.01
LogP ≤ 5	3.85
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	15

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,8R,9R,11R,14R,15R)-8-[(2S,3R,6R)-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?

The IUPAC name of (1S,2R,8R,9R,11R,14R,15R)-8-[(2S,3R,6R)-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 (CID 140928733) is (1S,2R,8R,9R,11R,14R,15R)-8-[(2S,3R,6R)-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.

What is the SMILES notation for (1S,2R,8R,9R,11R,14R,15R)-8-[(2S,3R,6R)-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?

The canonical SMILES for (1S,2R,8R,9R,11R,14R,15R)-8-[(2S,3R,6R)-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 is CC[C@H]1OC(=O)C(C)C(=O)C[C@@H](O[C@@H]2O[C@H](C)CC(N(C)C)[C@H]2O)[C@](C)(OC)C[C@@H](C)CN[C@H](C)[C@H]2N(CCCCn3cc(-c4ccccn4)nn3)C(=O)O[C@]12C.

What is the InChIKey of (1S,2R,8R,9R,11R,14R,15R)-8-[(2S,3R,6R)-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?

The InChIKey is UUYQNHRCRCMWOS-YYODANBYSA-N. The full InChI is InChI=1S/C41H65N7O9/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/h12-13,16-17,24-28,31,33-36,38,43,50H,11,14-15,18-23H2,1-10H3/t25-,26-,27?,28-,31?,33-,34-,35-,36-,38+,40-,41-/m1/s1.

What are the key properties of (1S,2R,8R,9R,11R,14R,15R)-8-[(2S,3R,6R)-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?

(1S,2R,8R,9R,11R,14R,15R)-8-[(2S,3R,6R)-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 has a molecular weight of 800.01 g/mol, XLogP of 3.85, 11 rotatable bonds, 2 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,2R,8R,9R,11R,14R,15R)-8-[(2S,3R,6R)-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 is sourced from PubChem (CID 140928733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).