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

C45H71N7O10 — CID 122579673

About (1S,2R,5R,7R,8R,9R,11R,14R,15R)-16-[4-[4-(3-aminophenyl)triazol-1-yl]butyl]-2-ethyl-8-[(2S,6R)-3-hydroxy-4-[(3R)-3-hydroxypyrrolidin-1-yl]-6-methyloxan-2-yl]oxy-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,7R,8R,9R,11R,14R,15R)-16-[4-[4-(3-aminophenyl)triazol-1-yl]butyl]-2-ethyl-8-[(2S,6R)-3-hydroxy-4-[(3R)-3-hydroxypyrrolidin-1-yl]-6-methyloxan-2-yl]oxy-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 122579673) has the molecular formula C45H71N7O10 and a molecular weight of 870.10 g/mol. Its IUPAC name is (1S,2R,5R,7R,8R,9R,11R,14R,15R)-16-[4-[4-(3-aminophenyl)triazol-1-yl]butyl]-2-ethyl-8-[(2S,6R)-3-hydroxy-4-[(3R)-3-hydroxypyrrolidin-1-yl]-6-methyloxan-2-yl]oxy-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,7R,8R,9R,11R,14R,15R)-16-[4-[4-(3-aminophenyl)triazol-1-yl]butyl]-2-ethyl-8-[(2S,6R)-3-hydroxy-4-[(3R)-3-hydroxypyrrolidin-1-yl]-6-methyloxan-2-yl]oxy-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: 122579673
• Molecular Formula: C45H71N7O10
• Molecular Weight: 870.10 g/mol
• Exact Mass: 869.53
• IUPAC Name: (1S,2R,5R,7R,8R,9R,11R,14R,15R)-16-[4-[4-(3-aminophenyl)triazol-1-yl]butyl]-2-ethyl-8-[(2S,6R)-3-hydroxy-4-[(3R)-3-hydroxypyrrolidin-1-yl]-6-methyloxan-2-yl]oxy-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](O[C@@H]2O[C@H](C)CC(N3CC[C@@H](O)C3)C2O)[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/C45H71N7O10/c1-10-36-45(8)39(52(43(57)62-45)18-12-11-17-51-25-34(48-49-51)31-14-13-15-32(46)21-31)30(6)47-23-26(2)22-44(7,58-9)40(28(4)37(54)29(5)41(56)60-36)61-42-38(55)35(20-27(3)59-42)50-19-16-33(53)24-50/h13-15,21,25-30,33,35-36,38-40,42,47,53,55H,10-12,16-20,22-24,46H2,1-9H3/t26-,27-,28+,29-,30-,33-,35?,36-,38?,39-,40-,42+,44-,45-/m1/s1
• InChIKey: HOPYCCHALZGNET-PGVLQOGRSA-N
• XLogP: 3.79
• TPSA: 213.06 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 16
• Rotatable Bonds: 11
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	870.10
LogP ≤ 5	3.79
H-Bond Donors ≤ 5	4
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,7R,8R,9R,11R,14R,15R)-16-[4-[4-(3-aminophenyl)triazol-1-yl]butyl]-2-ethyl-8-[(2S,6R)-3-hydroxy-4-[(3R)-3-hydroxypyrrolidin-1-yl]-6-methyloxan-2-yl]oxy-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,7R,8R,9R,11R,14R,15R)-16-[4-[4-(3-aminophenyl)triazol-1-yl]butyl]-2-ethyl-8-[(2S,6R)-3-hydroxy-4-[(3R)-3-hydroxypyrrolidin-1-yl]-6-methyloxan-2-yl]oxy-9-methoxy-1,5,7,9,11,14-hexamethyl-3,18-dioxa-13,16-diazabicyclo[13.3.0]octadecane-4,6,17-trione (CID 122579673) is (1S,2R,5R,7R,8R,9R,11R,14R,15R)-16-[4-[4-(3-aminophenyl)triazol-1-yl]butyl]-2-ethyl-8-[(2S,6R)-3-hydroxy-4-[(3R)-3-hydroxypyrrolidin-1-yl]-6-methyloxan-2-yl]oxy-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,7R,8R,9R,11R,14R,15R)-16-[4-[4-(3-aminophenyl)triazol-1-yl]butyl]-2-ethyl-8-[(2S,6R)-3-hydroxy-4-[(3R)-3-hydroxypyrrolidin-1-yl]-6-methyloxan-2-yl]oxy-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,7R,8R,9R,11R,14R,15R)-16-[4-[4-(3-aminophenyl)triazol-1-yl]butyl]-2-ethyl-8-[(2S,6R)-3-hydroxy-4-[(3R)-3-hydroxypyrrolidin-1-yl]-6-methyloxan-2-yl]oxy-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](O[C@@H]2O[C@H](C)CC(N3CC[C@@H](O)C3)C2O)[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,7R,8R,9R,11R,14R,15R)-16-[4-[4-(3-aminophenyl)triazol-1-yl]butyl]-2-ethyl-8-[(2S,6R)-3-hydroxy-4-[(3R)-3-hydroxypyrrolidin-1-yl]-6-methyloxan-2-yl]oxy-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 HOPYCCHALZGNET-PGVLQOGRSA-N. The full InChI is InChI=1S/C45H71N7O10/c1-10-36-45(8)39(52(43(57)62-45)18-12-11-17-51-25-34(48-49-51)31-14-13-15-32(46)21-31)30(6)47-23-26(2)22-44(7,58-9)40(28(4)37(54)29(5)41(56)60-36)61-42-38(55)35(20-27(3)59-42)50-19-16-33(53)24-50/h13-15,21,25-30,33,35-36,38-40,42,47,53,55H,10-12,16-20,22-24,46H2,1-9H3/t26-,27-,28+,29-,30-,33-,35?,36-,38?,39-,40-,42+,44-,45-/m1/s1.

What are the key properties of (1S,2R,5R,7R,8R,9R,11R,14R,15R)-16-[4-[4-(3-aminophenyl)triazol-1-yl]butyl]-2-ethyl-8-[(2S,6R)-3-hydroxy-4-[(3R)-3-hydroxypyrrolidin-1-yl]-6-methyloxan-2-yl]oxy-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,7R,8R,9R,11R,14R,15R)-16-[4-[4-(3-aminophenyl)triazol-1-yl]butyl]-2-ethyl-8-[(2S,6R)-3-hydroxy-4-[(3R)-3-hydroxypyrrolidin-1-yl]-6-methyloxan-2-yl]oxy-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 870.10 g/mol, XLogP of 3.79, 11 rotatable bonds, 4 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,2R,5R,7R,8R,9R,11R,14R,15R)-16-[4-[4-(3-aminophenyl)triazol-1-yl]butyl]-2-ethyl-8-[(2S,6R)-3-hydroxy-4-[(3R)-3-hydroxypyrrolidin-1-yl]-6-methyloxan-2-yl]oxy-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 122579673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).