(1S,2R,5R,7S,8R,9R,11R,14R,15R)-8-[(3R,4S,6S)-4-amino-6-(aminomethyl)-3-hydroxyoxan-2-yl]oxy-16-[4-[4-(3-aminophenyl)triazol-1-yl]butyl]-2-ethyl-9-methoxy-1,5,7,9,11,14-hexamethyl-3,18-dioxa-13,16-diazabicyclo[13.3.0]octadecane-4,6,17-trione

C41H66N8O9 — CID 122579689

About (1S,2R,5R,7S,8R,9R,11R,14R,15R)-8-[(3R,4S,6S)-4-amino-6-(aminomethyl)-3-hydroxyoxan-2-yl]oxy-16-[4-[4-(3-aminophenyl)triazol-1-yl]butyl]-2-ethyl-9-methoxy-1,5,7,9,11,14-hexamethyl-3,18-dioxa-13,16-diazabicyclo[13.3.0]octadecane-4,6,17-trione

(1S,2R,5R,7S,8R,9R,11R,14R,15R)-8-[(3R,4S,6S)-4-amino-6-(aminomethyl)-3-hydroxyoxan-2-yl]oxy-16-[4-[4-(3-aminophenyl)triazol-1-yl]butyl]-2-ethyl-9-methoxy-1,5,7,9,11,14-hexamethyl-3,18-dioxa-13,16-diazabicyclo[13.3.0]octadecane-4,6,17-trione (PubChem CID 122579689) has the molecular formula C41H66N8O9 and a molecular weight of 815.03 g/mol. Its IUPAC name is (1S,2R,5R,7S,8R,9R,11R,14R,15R)-8-[(3R,4S,6S)-4-amino-6-(aminomethyl)-3-hydroxyoxan-2-yl]oxy-16-[4-[4-(3-aminophenyl)triazol-1-yl]butyl]-2-ethyl-9-methoxy-1,5,7,9,11,14-hexamethyl-3,18-dioxa-13,16-diazabicyclo[13.3.0]octadecane-4,6,17-trione.

Molecular Properties

• Compound Name: (1S,2R,5R,7S,8R,9R,11R,14R,15R)-8-[(3R,4S,6S)-4-amino-6-(aminomethyl)-3-hydroxyoxan-2-yl]oxy-16-[4-[4-(3-aminophenyl)triazol-1-yl]butyl]-2-ethyl-9-methoxy-1,5,7,9,11,14-hexamethyl-3,18-dioxa-13,16-diazabicyclo[13.3.0]octadecane-4,6,17-trione
• PubChem CID: 122579689
• Molecular Formula: C41H66N8O9
• Molecular Weight: 815.03 g/mol
• Exact Mass: 814.50
• IUPAC Name: (1S,2R,5R,7S,8R,9R,11R,14R,15R)-8-[(3R,4S,6S)-4-amino-6-(aminomethyl)-3-hydroxyoxan-2-yl]oxy-16-[4-[4-(3-aminophenyl)triazol-1-yl]butyl]-2-ethyl-9-methoxy-1,5,7,9,11,14-hexamethyl-3,18-dioxa-13,16-diazabicyclo[13.3.0]octadecane-4,6,17-trione
• SMILES: CC[C@H]1OC(=O)[C@H](C)C(=O)[C@@H](C)[C@@H](OC2O[C@H](CN)C[C@H](N)[C@H]2O)[C@](C)(OC)C[C@@H](C)CN[C@H](C)[C@H]2N(CCCCn3cc(-c4cccc(N)c4)nn3)C(=O)O[C@]12C
• InChI: InChI=1S/C41H66N8O9/c1-9-32-41(7)35(49(39(53)58-41)16-11-10-15-48-22-31(46-47-48)27-13-12-14-28(43)17-27)26(5)45-21-23(2)19-40(6,54-8)36(24(3)33(50)25(4)37(52)56-32)57-38-34(51)30(44)18-29(20-42)55-38/h12-14,17,22-26,29-30,32,34-36,38,45,51H,9-11,15-16,18-21,42-44H2,1-8H3/t23-,24-,25-,26-,29+,30+,32-,34-,35-,36-,38?,40-,41-/m1/s1
• InChIKey: CZGCWJRKKOKLDJ-XXFJRZRFSA-N
• XLogP: 2.62
• TPSA: 241.63 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 16
• Rotatable Bonds: 11
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	815.03
LogP ≤ 5	2.62
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (1S,2R,5R,7S,8R,9R,11R,14R,15R)-8-[(3R,4S,6S)-4-amino-6-(aminomethyl)-3-hydroxyoxan-2-yl]oxy-16-[4-[4-(3-aminophenyl)triazol-1-yl]butyl]-2-ethyl-9-methoxy-1,5,7,9,11,14-hexamethyl-3,18-dioxa-13,16-diazabicyclo[13.3.0]octadecane-4,6,17-trione?

The IUPAC name of (1S,2R,5R,7S,8R,9R,11R,14R,15R)-8-[(3R,4S,6S)-4-amino-6-(aminomethyl)-3-hydroxyoxan-2-yl]oxy-16-[4-[4-(3-aminophenyl)triazol-1-yl]butyl]-2-ethyl-9-methoxy-1,5,7,9,11,14-hexamethyl-3,18-dioxa-13,16-diazabicyclo[13.3.0]octadecane-4,6,17-trione (CID 122579689) is (1S,2R,5R,7S,8R,9R,11R,14R,15R)-8-[(3R,4S,6S)-4-amino-6-(aminomethyl)-3-hydroxyoxan-2-yl]oxy-16-[4-[4-(3-aminophenyl)triazol-1-yl]butyl]-2-ethyl-9-methoxy-1,5,7,9,11,14-hexamethyl-3,18-dioxa-13,16-diazabicyclo[13.3.0]octadecane-4,6,17-trione.

What is the SMILES notation for (1S,2R,5R,7S,8R,9R,11R,14R,15R)-8-[(3R,4S,6S)-4-amino-6-(aminomethyl)-3-hydroxyoxan-2-yl]oxy-16-[4-[4-(3-aminophenyl)triazol-1-yl]butyl]-2-ethyl-9-methoxy-1,5,7,9,11,14-hexamethyl-3,18-dioxa-13,16-diazabicyclo[13.3.0]octadecane-4,6,17-trione?

The canonical SMILES for (1S,2R,5R,7S,8R,9R,11R,14R,15R)-8-[(3R,4S,6S)-4-amino-6-(aminomethyl)-3-hydroxyoxan-2-yl]oxy-16-[4-[4-(3-aminophenyl)triazol-1-yl]butyl]-2-ethyl-9-methoxy-1,5,7,9,11,14-hexamethyl-3,18-dioxa-13,16-diazabicyclo[13.3.0]octadecane-4,6,17-trione is CC[C@H]1OC(=O)[C@H](C)C(=O)[C@@H](C)[C@@H](OC2O[C@H](CN)C[C@H](N)[C@H]2O)[C@](C)(OC)C[C@@H](C)CN[C@H](C)[C@H]2N(CCCCn3cc(-c4cccc(N)c4)nn3)C(=O)O[C@]12C.

What is the InChIKey of (1S,2R,5R,7S,8R,9R,11R,14R,15R)-8-[(3R,4S,6S)-4-amino-6-(aminomethyl)-3-hydroxyoxan-2-yl]oxy-16-[4-[4-(3-aminophenyl)triazol-1-yl]butyl]-2-ethyl-9-methoxy-1,5,7,9,11,14-hexamethyl-3,18-dioxa-13,16-diazabicyclo[13.3.0]octadecane-4,6,17-trione?

The InChIKey is CZGCWJRKKOKLDJ-XXFJRZRFSA-N. The full InChI is InChI=1S/C41H66N8O9/c1-9-32-41(7)35(49(39(53)58-41)16-11-10-15-48-22-31(46-47-48)27-13-12-14-28(43)17-27)26(5)45-21-23(2)19-40(6,54-8)36(24(3)33(50)25(4)37(52)56-32)57-38-34(51)30(44)18-29(20-42)55-38/h12-14,17,22-26,29-30,32,34-36,38,45,51H,9-11,15-16,18-21,42-44H2,1-8H3/t23-,24-,25-,26-,29+,30+,32-,34-,35-,36-,38?,40-,41-/m1/s1.

What are the key properties of (1S,2R,5R,7S,8R,9R,11R,14R,15R)-8-[(3R,4S,6S)-4-amino-6-(aminomethyl)-3-hydroxyoxan-2-yl]oxy-16-[4-[4-(3-aminophenyl)triazol-1-yl]butyl]-2-ethyl-9-methoxy-1,5,7,9,11,14-hexamethyl-3,18-dioxa-13,16-diazabicyclo[13.3.0]octadecane-4,6,17-trione?

(1S,2R,5R,7S,8R,9R,11R,14R,15R)-8-[(3R,4S,6S)-4-amino-6-(aminomethyl)-3-hydroxyoxan-2-yl]oxy-16-[4-[4-(3-aminophenyl)triazol-1-yl]butyl]-2-ethyl-9-methoxy-1,5,7,9,11,14-hexamethyl-3,18-dioxa-13,16-diazabicyclo[13.3.0]octadecane-4,6,17-trione has a molecular weight of 815.03 g/mol, XLogP of 2.62, 11 rotatable bonds, 5 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,2R,5R,7S,8R,9R,11R,14R,15R)-8-[(3R,4S,6S)-4-amino-6-(aminomethyl)-3-hydroxyoxan-2-yl]oxy-16-[4-[4-(3-aminophenyl)triazol-1-yl]butyl]-2-ethyl-9-methoxy-1,5,7,9,11,14-hexamethyl-3,18-dioxa-13,16-diazabicyclo[13.3.0]octadecane-4,6,17-trione is sourced from PubChem (CID 122579689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).