(2S,6R,9S,12R,13S)-13-hydroxy-6-methyl-12-propan-2-yl-2-[(E)-4-tritylsulfanylbut-1-enyl]-9-(tritylsulfanylmethyl)-1-oxa-5,8,11-triazacyclopentadecane-4,7,10,15-tetrone

C58H61N3O6S2 — CID 11528106

About (2S,6R,9S,12R,13S)-13-hydroxy-6-methyl-12-propan-2-yl-2-[(E)-4-tritylsulfanylbut-1-enyl]-9-(tritylsulfanylmethyl)-1-oxa-5,8,11-triazacyclopentadecane-4,7,10,15-tetrone

(2S,6R,9S,12R,13S)-13-hydroxy-6-methyl-12-propan-2-yl-2-[(E)-4-tritylsulfanylbut-1-enyl]-9-(tritylsulfanylmethyl)-1-oxa-5,8,11-triazacyclopentadecane-4,7,10,15-tetrone (PubChem CID 11528106) has the molecular formula C58H61N3O6S2 and a molecular weight of 960.28 g/mol. Its IUPAC name is (2S,6R,9S,12R,13S)-13-hydroxy-6-methyl-12-propan-2-yl-2-[(E)-4-tritylsulfanylbut-1-enyl]-9-(tritylsulfanylmethyl)-1-oxa-5,8,11-triazacyclopentadecane-4,7,10,15-tetrone.

Molecular Properties

• Compound Name: (2S,6R,9S,12R,13S)-13-hydroxy-6-methyl-12-propan-2-yl-2-[(E)-4-tritylsulfanylbut-1-enyl]-9-(tritylsulfanylmethyl)-1-oxa-5,8,11-triazacyclopentadecane-4,7,10,15-tetrone
• PubChem CID: 11528106
• Molecular Formula: C58H61N3O6S2
• Molecular Weight: 960.28 g/mol
• Exact Mass: 959.40
• IUPAC Name: (2S,6R,9S,12R,13S)-13-hydroxy-6-methyl-12-propan-2-yl-2-[(E)-4-tritylsulfanylbut-1-enyl]-9-(tritylsulfanylmethyl)-1-oxa-5,8,11-triazacyclopentadecane-4,7,10,15-tetrone
• SMILES: CC(C)[C@H]1NC(=O)[C@@H](CSC(c2ccccc2)(c2ccccc2)c2ccccc2)NC(=O)[C@@H](C)NC(=O)C[C@@H](/C=C/CCSC(c2ccccc2)(c2ccccc2)c2ccccc2)OC(=O)C[C@@H]1O
• InChI: InChI=1S/C58H61N3O6S2/c1-41(2)54-51(62)39-53(64)67-49(36-22-23-37-68-57(43-24-10-4-11-25-43,44-26-12-5-13-27-44)45-28-14-6-15-29-45)38-52(63)59-42(3)55(65)60-50(56(66)61-54)40-69-58(46-30-16-7-17-31-46,47-32-18-8-19-33-47)48-34-20-9-21-35-48/h4-22,24-36,41-42,49-51,54,62H,23,37-40H2,1-3H3,(H,59,63)(H,60,65)(H,61,66)/b36-22+/t42-,49-,50-,51+,54-/m1/s1
• InChIKey: QSQJAXZRVDQBFZ-DRWUKRQESA-N
• XLogP: 9.58
• TPSA: 133.83 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 15
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	960.28
LogP ≤ 5	9.58
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S,6R,9S,12R,13S)-13-hydroxy-6-methyl-12-propan-2-yl-2-[(E)-4-tritylsulfanylbut-1-enyl]-9-(tritylsulfanylmethyl)-1-oxa-5,8,11-triazacyclopentadecane-4,7,10,15-tetrone?

The IUPAC name of (2S,6R,9S,12R,13S)-13-hydroxy-6-methyl-12-propan-2-yl-2-[(E)-4-tritylsulfanylbut-1-enyl]-9-(tritylsulfanylmethyl)-1-oxa-5,8,11-triazacyclopentadecane-4,7,10,15-tetrone (CID 11528106) is (2S,6R,9S,12R,13S)-13-hydroxy-6-methyl-12-propan-2-yl-2-[(E)-4-tritylsulfanylbut-1-enyl]-9-(tritylsulfanylmethyl)-1-oxa-5,8,11-triazacyclopentadecane-4,7,10,15-tetrone.

What is the SMILES notation for (2S,6R,9S,12R,13S)-13-hydroxy-6-methyl-12-propan-2-yl-2-[(E)-4-tritylsulfanylbut-1-enyl]-9-(tritylsulfanylmethyl)-1-oxa-5,8,11-triazacyclopentadecane-4,7,10,15-tetrone?

The canonical SMILES for (2S,6R,9S,12R,13S)-13-hydroxy-6-methyl-12-propan-2-yl-2-[(E)-4-tritylsulfanylbut-1-enyl]-9-(tritylsulfanylmethyl)-1-oxa-5,8,11-triazacyclopentadecane-4,7,10,15-tetrone is CC(C)[C@H]1NC(=O)[C@@H](CSC(c2ccccc2)(c2ccccc2)c2ccccc2)NC(=O)[C@@H](C)NC(=O)C[C@@H](/C=C/CCSC(c2ccccc2)(c2ccccc2)c2ccccc2)OC(=O)C[C@@H]1O.

What is the InChIKey of (2S,6R,9S,12R,13S)-13-hydroxy-6-methyl-12-propan-2-yl-2-[(E)-4-tritylsulfanylbut-1-enyl]-9-(tritylsulfanylmethyl)-1-oxa-5,8,11-triazacyclopentadecane-4,7,10,15-tetrone?

The InChIKey is QSQJAXZRVDQBFZ-DRWUKRQESA-N. The full InChI is InChI=1S/C58H61N3O6S2/c1-41(2)54-51(62)39-53(64)67-49(36-22-23-37-68-57(43-24-10-4-11-25-43,44-26-12-5-13-27-44)45-28-14-6-15-29-45)38-52(63)59-42(3)55(65)60-50(56(66)61-54)40-69-58(46-30-16-7-17-31-46,47-32-18-8-19-33-47)48-34-20-9-21-35-48/h4-22,24-36,41-42,49-51,54,62H,23,37-40H2,1-3H3,(H,59,63)(H,60,65)(H,61,66)/b36-22+/t42-,49-,50-,51+,54-/m1/s1.

What are the key properties of (2S,6R,9S,12R,13S)-13-hydroxy-6-methyl-12-propan-2-yl-2-[(E)-4-tritylsulfanylbut-1-enyl]-9-(tritylsulfanylmethyl)-1-oxa-5,8,11-triazacyclopentadecane-4,7,10,15-tetrone?

(2S,6R,9S,12R,13S)-13-hydroxy-6-methyl-12-propan-2-yl-2-[(E)-4-tritylsulfanylbut-1-enyl]-9-(tritylsulfanylmethyl)-1-oxa-5,8,11-triazacyclopentadecane-4,7,10,15-tetrone has a molecular weight of 960.28 g/mol, XLogP of 9.58, 15 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,6R,9S,12R,13S)-13-hydroxy-6-methyl-12-propan-2-yl-2-[(E)-4-tritylsulfanylbut-1-enyl]-9-(tritylsulfanylmethyl)-1-oxa-5,8,11-triazacyclopentadecane-4,7,10,15-tetrone is sourced from PubChem (CID 11528106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).