tert-butyl N-[3-[1-[4-[(1S,2R,5R,7R,8R,9R,11R,14R,15R)-8-[(2S,6S)-4-amino-3-hydroxy-6-[(4-pyridin-2-yltriazol-1-yl)methyl]oxan-2-yl]oxy-2-ethyl-9-methoxy-5,7,9,11,14-pentamethyl-4,6,17-trioxo-3,18-dioxa-13,16-diazabicyclo[13.3.0]octadecan-16-yl]butyl]triazol-4-yl]phenyl]carbamate

C52H75N11O11 — CID 122579678

About tert-butyl N-[3-[1-[4-[(1S,2R,5R,7R,8R,9R,11R,14R,15R)-8-[(2S,6S)-4-amino-3-hydroxy-6-[(4-pyridin-2-yltriazol-1-yl)methyl]oxan-2-yl]oxy-2-ethyl-9-methoxy-5,7,9,11,14-pentamethyl-4,6,17-trioxo-3,18-dioxa-13,16-diazabicyclo[13.3.0]octadecan-16-yl]butyl]triazol-4-yl]phenyl]carbamate

tert-butyl N-[3-[1-[4-[(1S,2R,5R,7R,8R,9R,11R,14R,15R)-8-[(2S,6S)-4-amino-3-hydroxy-6-[(4-pyridin-2-yltriazol-1-yl)methyl]oxan-2-yl]oxy-2-ethyl-9-methoxy-5,7,9,11,14-pentamethyl-4,6,17-trioxo-3,18-dioxa-13,16-diazabicyclo[13.3.0]octadecan-16-yl]butyl]triazol-4-yl]phenyl]carbamate (PubChem CID 122579678) has the molecular formula C52H75N11O11 and a molecular weight of 1030.24 g/mol. Its IUPAC name is tert-butyl N-[3-[1-[4-[(1S,2R,5R,7R,8R,9R,11R,14R,15R)-8-[(2S,6S)-4-amino-3-hydroxy-6-[(4-pyridin-2-yltriazol-1-yl)methyl]oxan-2-yl]oxy-2-ethyl-9-methoxy-5,7,9,11,14-pentamethyl-4,6,17-trioxo-3,18-dioxa-13,16-diazabicyclo[13.3.0]octadecan-16-yl]butyl]triazol-4-yl]phenyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[3-[1-[4-[(1S,2R,5R,7R,8R,9R,11R,14R,15R)-8-[(2S,6S)-4-amino-3-hydroxy-6-[(4-pyridin-2-yltriazol-1-yl)methyl]oxan-2-yl]oxy-2-ethyl-9-methoxy-5,7,9,11,14-pentamethyl-4,6,17-trioxo-3,18-dioxa-13,16-diazabicyclo[13.3.0]octadecan-16-yl]butyl]triazol-4-yl]phenyl]carbamate
• PubChem CID: 122579678
• Molecular Formula: C52H75N11O11
• Molecular Weight: 1030.24 g/mol
• Exact Mass: 1029.56
• IUPAC Name: tert-butyl N-[3-[1-[4-[(1S,2R,5R,7R,8R,9R,11R,14R,15R)-8-[(2S,6S)-4-amino-3-hydroxy-6-[(4-pyridin-2-yltriazol-1-yl)methyl]oxan-2-yl]oxy-2-ethyl-9-methoxy-5,7,9,11,14-pentamethyl-4,6,17-trioxo-3,18-dioxa-13,16-diazabicyclo[13.3.0]octadecan-16-yl]butyl]triazol-4-yl]phenyl]carbamate
• SMILES: CC[C@H]1OC(=O)[C@H](C)C(=O)[C@H](C)[C@@H](O[C@@H]2O[C@H](Cn3cc(-c4ccccn4)nn3)CC(N)C2O)[C@](C)(OC)C[C@@H](C)CN[C@H](C)[C@@H]2[C@@H]1OC(=O)N2CCCCn1cc(-c2cccc(NC(=O)OC(C)(C)C)c2)nn1
• InChI: InChI=1S/C52H75N11O11/c1-11-41-45-42(63(50(68)72-45)22-15-14-21-61-28-39(57-59-61)34-17-16-18-35(23-34)56-49(67)74-51(6,7)8)33(5)55-26-30(2)25-52(9,69-10)46(31(3)43(64)32(4)47(66)71-41)73-48-44(65)37(53)24-36(70-48)27-62-29-40(58-60-62)38-19-12-13-20-54-38/h12-13,16-20,23,28-33,36-37,41-42,44-46,48,55,65H,11,14-15,21-22,24-27,53H2,1-10H3,(H,56,67)/t30-,31+,32-,33-,36+,37?,41-,42-,44?,45-,46-,48+,52-/m1/s1
• InChIKey: BJARYGAHCWGGAP-ZMESDDIXSA-N
• XLogP: 5.39
• TPSA: 271.52 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 20
• Rotatable Bonds: 14
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1030.24
LogP ≤ 5	5.39
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', '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 tert-butyl N-[3-[1-[4-[(1S,2R,5R,7R,8R,9R,11R,14R,15R)-8-[(2S,6S)-4-amino-3-hydroxy-6-[(4-pyridin-2-yltriazol-1-yl)methyl]oxan-2-yl]oxy-2-ethyl-9-methoxy-5,7,9,11,14-pentamethyl-4,6,17-trioxo-3,18-dioxa-13,16-diazabicyclo[13.3.0]octadecan-16-yl]butyl]triazol-4-yl]phenyl]carbamate?

The IUPAC name of tert-butyl N-[3-[1-[4-[(1S,2R,5R,7R,8R,9R,11R,14R,15R)-8-[(2S,6S)-4-amino-3-hydroxy-6-[(4-pyridin-2-yltriazol-1-yl)methyl]oxan-2-yl]oxy-2-ethyl-9-methoxy-5,7,9,11,14-pentamethyl-4,6,17-trioxo-3,18-dioxa-13,16-diazabicyclo[13.3.0]octadecan-16-yl]butyl]triazol-4-yl]phenyl]carbamate (CID 122579678) is tert-butyl N-[3-[1-[4-[(1S,2R,5R,7R,8R,9R,11R,14R,15R)-8-[(2S,6S)-4-amino-3-hydroxy-6-[(4-pyridin-2-yltriazol-1-yl)methyl]oxan-2-yl]oxy-2-ethyl-9-methoxy-5,7,9,11,14-pentamethyl-4,6,17-trioxo-3,18-dioxa-13,16-diazabicyclo[13.3.0]octadecan-16-yl]butyl]triazol-4-yl]phenyl]carbamate.

What is the SMILES notation for tert-butyl N-[3-[1-[4-[(1S,2R,5R,7R,8R,9R,11R,14R,15R)-8-[(2S,6S)-4-amino-3-hydroxy-6-[(4-pyridin-2-yltriazol-1-yl)methyl]oxan-2-yl]oxy-2-ethyl-9-methoxy-5,7,9,11,14-pentamethyl-4,6,17-trioxo-3,18-dioxa-13,16-diazabicyclo[13.3.0]octadecan-16-yl]butyl]triazol-4-yl]phenyl]carbamate?

The canonical SMILES for tert-butyl N-[3-[1-[4-[(1S,2R,5R,7R,8R,9R,11R,14R,15R)-8-[(2S,6S)-4-amino-3-hydroxy-6-[(4-pyridin-2-yltriazol-1-yl)methyl]oxan-2-yl]oxy-2-ethyl-9-methoxy-5,7,9,11,14-pentamethyl-4,6,17-trioxo-3,18-dioxa-13,16-diazabicyclo[13.3.0]octadecan-16-yl]butyl]triazol-4-yl]phenyl]carbamate is CC[C@H]1OC(=O)[C@H](C)C(=O)[C@H](C)[C@@H](O[C@@H]2O[C@H](Cn3cc(-c4ccccn4)nn3)CC(N)C2O)[C@](C)(OC)C[C@@H](C)CN[C@H](C)[C@@H]2[C@@H]1OC(=O)N2CCCCn1cc(-c2cccc(NC(=O)OC(C)(C)C)c2)nn1.

What is the InChIKey of tert-butyl N-[3-[1-[4-[(1S,2R,5R,7R,8R,9R,11R,14R,15R)-8-[(2S,6S)-4-amino-3-hydroxy-6-[(4-pyridin-2-yltriazol-1-yl)methyl]oxan-2-yl]oxy-2-ethyl-9-methoxy-5,7,9,11,14-pentamethyl-4,6,17-trioxo-3,18-dioxa-13,16-diazabicyclo[13.3.0]octadecan-16-yl]butyl]triazol-4-yl]phenyl]carbamate?

The InChIKey is BJARYGAHCWGGAP-ZMESDDIXSA-N. The full InChI is InChI=1S/C52H75N11O11/c1-11-41-45-42(63(50(68)72-45)22-15-14-21-61-28-39(57-59-61)34-17-16-18-35(23-34)56-49(67)74-51(6,7)8)33(5)55-26-30(2)25-52(9,69-10)46(31(3)43(64)32(4)47(66)71-41)73-48-44(65)37(53)24-36(70-48)27-62-29-40(58-60-62)38-19-12-13-20-54-38/h12-13,16-20,23,28-33,36-37,41-42,44-46,48,55,65H,11,14-15,21-22,24-27,53H2,1-10H3,(H,56,67)/t30-,31+,32-,33-,36+,37?,41-,42-,44?,45-,46-,48+,52-/m1/s1.

What are the key properties of tert-butyl N-[3-[1-[4-[(1S,2R,5R,7R,8R,9R,11R,14R,15R)-8-[(2S,6S)-4-amino-3-hydroxy-6-[(4-pyridin-2-yltriazol-1-yl)methyl]oxan-2-yl]oxy-2-ethyl-9-methoxy-5,7,9,11,14-pentamethyl-4,6,17-trioxo-3,18-dioxa-13,16-diazabicyclo[13.3.0]octadecan-16-yl]butyl]triazol-4-yl]phenyl]carbamate?

tert-butyl N-[3-[1-[4-[(1S,2R,5R,7R,8R,9R,11R,14R,15R)-8-[(2S,6S)-4-amino-3-hydroxy-6-[(4-pyridin-2-yltriazol-1-yl)methyl]oxan-2-yl]oxy-2-ethyl-9-methoxy-5,7,9,11,14-pentamethyl-4,6,17-trioxo-3,18-dioxa-13,16-diazabicyclo[13.3.0]octadecan-16-yl]butyl]triazol-4-yl]phenyl]carbamate has a molecular weight of 1030.24 g/mol, XLogP of 5.39, 14 rotatable bonds, 4 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[3-[1-[4-[(1S,2R,5R,7R,8R,9R,11R,14R,15R)-8-[(2S,6S)-4-amino-3-hydroxy-6-[(4-pyridin-2-yltriazol-1-yl)methyl]oxan-2-yl]oxy-2-ethyl-9-methoxy-5,7,9,11,14-pentamethyl-4,6,17-trioxo-3,18-dioxa-13,16-diazabicyclo[13.3.0]octadecan-16-yl]butyl]triazol-4-yl]phenyl]carbamate is sourced from PubChem (CID 122579678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).