2-[(1S,2R,5R,7R,8S,9R,11R,14R,15R)-16-[4-[4-(5-amino-1,3-thiazol-2-yl)triazol-1-yl]butyl]-8-[(2S)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-1,5,7,11,14-pentamethyl-4,6,17-trioxo-3,18-dioxa-13,16-diazabicyclo[13.3.0]octadecan-9-yl]acetaldehyde

C40H64N8O9S — CID 140703029

About 2-[(1S,2R,5R,7R,8S,9R,11R,14R,15R)-16-[4-[4-(5-amino-1,3-thiazol-2-yl)triazol-1-yl]butyl]-8-[(2S)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-1,5,7,11,14-pentamethyl-4,6,17-trioxo-3,18-dioxa-13,16-diazabicyclo[13.3.0]octadecan-9-yl]acetaldehyde

2-[(1S,2R,5R,7R,8S,9R,11R,14R,15R)-16-[4-[4-(5-amino-1,3-thiazol-2-yl)triazol-1-yl]butyl]-8-[(2S)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-1,5,7,11,14-pentamethyl-4,6,17-trioxo-3,18-dioxa-13,16-diazabicyclo[13.3.0]octadecan-9-yl]acetaldehyde (PubChem CID 140703029) has the molecular formula C40H64N8O9S and a molecular weight of 833.07 g/mol. Its IUPAC name is 2-[(1S,2R,5R,7R,8S,9R,11R,14R,15R)-16-[4-[4-(5-amino-1,3-thiazol-2-yl)triazol-1-yl]butyl]-8-[(2S)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-1,5,7,11,14-pentamethyl-4,6,17-trioxo-3,18-dioxa-13,16-diazabicyclo[13.3.0]octadecan-9-yl]acetaldehyde.

Molecular Properties

• Compound Name: 2-[(1S,2R,5R,7R,8S,9R,11R,14R,15R)-16-[4-[4-(5-amino-1,3-thiazol-2-yl)triazol-1-yl]butyl]-8-[(2S)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-1,5,7,11,14-pentamethyl-4,6,17-trioxo-3,18-dioxa-13,16-diazabicyclo[13.3.0]octadecan-9-yl]acetaldehyde
• PubChem CID: 140703029
• Molecular Formula: C40H64N8O9S
• Molecular Weight: 833.07 g/mol
• Exact Mass: 832.45
• IUPAC Name: 2-[(1S,2R,5R,7R,8S,9R,11R,14R,15R)-16-[4-[4-(5-amino-1,3-thiazol-2-yl)triazol-1-yl]butyl]-8-[(2S)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-1,5,7,11,14-pentamethyl-4,6,17-trioxo-3,18-dioxa-13,16-diazabicyclo[13.3.0]octadecan-9-yl]acetaldehyde
• SMILES: CC[C@H]1OC(=O)[C@H](C)C(=O)[C@H](C)[C@@H](O[C@@H]2OC(C)CC(N(C)C)C2O)[C@@H](CC=O)C[C@@H](C)CN[C@H](C)[C@H]2N(CCCCn3cc(-c4ncc(N)s4)nn3)C(=O)O[C@]12C
• InChI: InChI=1S/C40H64N8O9S/c1-10-30-40(7)35(48(39(53)57-40)15-12-11-14-47-21-28(44-45-47)36-43-20-31(41)58-36)26(6)42-19-22(2)17-27(13-16-49)34(24(4)32(50)25(5)37(52)55-30)56-38-33(51)29(46(8)9)18-23(3)54-38/h16,20-27,29-30,33-35,38,42,51H,10-15,17-19,41H2,1-9H3/t22-,23?,24+,25-,26-,27+,29?,30-,33?,34-,35-,38+,40-/m1/s1
• InChIKey: IISVEFQFZJDGMS-GUWKEPBASA-N
• XLogP: 3.54
• TPSA: 213.56 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 17
• Rotatable Bonds: 12
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	833.07
LogP ≤ 5	3.54
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'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 2-[(1S,2R,5R,7R,8S,9R,11R,14R,15R)-16-[4-[4-(5-amino-1,3-thiazol-2-yl)triazol-1-yl]butyl]-8-[(2S)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-1,5,7,11,14-pentamethyl-4,6,17-trioxo-3,18-dioxa-13,16-diazabicyclo[13.3.0]octadecan-9-yl]acetaldehyde?

The IUPAC name of 2-[(1S,2R,5R,7R,8S,9R,11R,14R,15R)-16-[4-[4-(5-amino-1,3-thiazol-2-yl)triazol-1-yl]butyl]-8-[(2S)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-1,5,7,11,14-pentamethyl-4,6,17-trioxo-3,18-dioxa-13,16-diazabicyclo[13.3.0]octadecan-9-yl]acetaldehyde (CID 140703029) is 2-[(1S,2R,5R,7R,8S,9R,11R,14R,15R)-16-[4-[4-(5-amino-1,3-thiazol-2-yl)triazol-1-yl]butyl]-8-[(2S)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-1,5,7,11,14-pentamethyl-4,6,17-trioxo-3,18-dioxa-13,16-diazabicyclo[13.3.0]octadecan-9-yl]acetaldehyde.

What is the SMILES notation for 2-[(1S,2R,5R,7R,8S,9R,11R,14R,15R)-16-[4-[4-(5-amino-1,3-thiazol-2-yl)triazol-1-yl]butyl]-8-[(2S)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-1,5,7,11,14-pentamethyl-4,6,17-trioxo-3,18-dioxa-13,16-diazabicyclo[13.3.0]octadecan-9-yl]acetaldehyde?

The canonical SMILES for 2-[(1S,2R,5R,7R,8S,9R,11R,14R,15R)-16-[4-[4-(5-amino-1,3-thiazol-2-yl)triazol-1-yl]butyl]-8-[(2S)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-1,5,7,11,14-pentamethyl-4,6,17-trioxo-3,18-dioxa-13,16-diazabicyclo[13.3.0]octadecan-9-yl]acetaldehyde is CC[C@H]1OC(=O)[C@H](C)C(=O)[C@H](C)[C@@H](O[C@@H]2OC(C)CC(N(C)C)C2O)[C@@H](CC=O)C[C@@H](C)CN[C@H](C)[C@H]2N(CCCCn3cc(-c4ncc(N)s4)nn3)C(=O)O[C@]12C.

What is the InChIKey of 2-[(1S,2R,5R,7R,8S,9R,11R,14R,15R)-16-[4-[4-(5-amino-1,3-thiazol-2-yl)triazol-1-yl]butyl]-8-[(2S)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-1,5,7,11,14-pentamethyl-4,6,17-trioxo-3,18-dioxa-13,16-diazabicyclo[13.3.0]octadecan-9-yl]acetaldehyde?

The InChIKey is IISVEFQFZJDGMS-GUWKEPBASA-N. The full InChI is InChI=1S/C40H64N8O9S/c1-10-30-40(7)35(48(39(53)57-40)15-12-11-14-47-21-28(44-45-47)36-43-20-31(41)58-36)26(6)42-19-22(2)17-27(13-16-49)34(24(4)32(50)25(5)37(52)55-30)56-38-33(51)29(46(8)9)18-23(3)54-38/h16,20-27,29-30,33-35,38,42,51H,10-15,17-19,41H2,1-9H3/t22-,23?,24+,25-,26-,27+,29?,30-,33?,34-,35-,38+,40-/m1/s1.

What are the key properties of 2-[(1S,2R,5R,7R,8S,9R,11R,14R,15R)-16-[4-[4-(5-amino-1,3-thiazol-2-yl)triazol-1-yl]butyl]-8-[(2S)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-1,5,7,11,14-pentamethyl-4,6,17-trioxo-3,18-dioxa-13,16-diazabicyclo[13.3.0]octadecan-9-yl]acetaldehyde?

2-[(1S,2R,5R,7R,8S,9R,11R,14R,15R)-16-[4-[4-(5-amino-1,3-thiazol-2-yl)triazol-1-yl]butyl]-8-[(2S)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-1,5,7,11,14-pentamethyl-4,6,17-trioxo-3,18-dioxa-13,16-diazabicyclo[13.3.0]octadecan-9-yl]acetaldehyde has a molecular weight of 833.07 g/mol, XLogP of 3.54, 12 rotatable bonds, 3 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(1S,2R,5R,7R,8S,9R,11R,14R,15R)-16-[4-[4-(5-amino-1,3-thiazol-2-yl)triazol-1-yl]butyl]-8-[(2S)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-1,5,7,11,14-pentamethyl-4,6,17-trioxo-3,18-dioxa-13,16-diazabicyclo[13.3.0]octadecan-9-yl]acetaldehyde is sourced from PubChem (CID 140703029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).