(5R,11S)-5-methyl-8-propan-2-yl-11-[(E)-4-tritylsulfanylbut-1-enyl]-10,17-dioxa-3-thia-7,14,19,20-tetrazatricyclo[14.2.1.12,5]icosa-1(18),2(20),16(19)-triene-6,9,13-trione

C40H42N4O5S2 — CID 122542304

About (5R,11S)-5-methyl-8-propan-2-yl-11-[(E)-4-tritylsulfanylbut-1-enyl]-10,17-dioxa-3-thia-7,14,19,20-tetrazatricyclo[14.2.1.12,5]icosa-1(18),2(20),16(19)-triene-6,9,13-trione

(5R,11S)-5-methyl-8-propan-2-yl-11-[(E)-4-tritylsulfanylbut-1-enyl]-10,17-dioxa-3-thia-7,14,19,20-tetrazatricyclo[14.2.1.12,5]icosa-1(18),2(20),16(19)-triene-6,9,13-trione (PubChem CID 122542304) has the molecular formula C40H42N4O5S2 and a molecular weight of 722.93 g/mol. Its IUPAC name is (5R,11S)-5-methyl-8-propan-2-yl-11-[(E)-4-tritylsulfanylbut-1-enyl]-10,17-dioxa-3-thia-7,14,19,20-tetrazatricyclo[14.2.1.12,5]icosa-1(18),2(20),16(19)-triene-6,9,13-trione.

Molecular Properties

• Compound Name: (5R,11S)-5-methyl-8-propan-2-yl-11-[(E)-4-tritylsulfanylbut-1-enyl]-10,17-dioxa-3-thia-7,14,19,20-tetrazatricyclo[14.2.1.12,5]icosa-1(18),2(20),16(19)-triene-6,9,13-trione
• PubChem CID: 122542304
• Molecular Formula: C40H42N4O5S2
• Molecular Weight: 722.93 g/mol
• Exact Mass: 722.26
• IUPAC Name: (5R,11S)-5-methyl-8-propan-2-yl-11-[(E)-4-tritylsulfanylbut-1-enyl]-10,17-dioxa-3-thia-7,14,19,20-tetrazatricyclo[14.2.1.12,5]icosa-1(18),2(20),16(19)-triene-6,9,13-trione
• SMILES: CC(C)C1NC(=O)[C@]2(C)CSC(=N2)c2coc(n2)CNC(=O)C[C@@H](/C=C/CCSC(c2ccccc2)(c2ccccc2)c2ccccc2)OC1=O
• InChI: InChI=1S/C40H42N4O5S2/c1-27(2)35-37(46)49-31(23-33(45)41-24-34-42-32(25-48-34)36-44-39(3,26-50-36)38(47)43-35)21-13-14-22-51-40(28-15-7-4-8-16-28,29-17-9-5-10-18-29)30-19-11-6-12-20-30/h4-13,15-21,25,27,31,35H,14,22-24,26H2,1-3H3,(H,41,45)(H,43,47)/b21-13+/t31-,35?,39+/m1/s1
• InChIKey: XCZWATRESCAGNX-XVZRCXFHSA-N
• XLogP: 6.67
• TPSA: 122.89 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	722.93
LogP ≤ 5	6.67
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

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 (5R,11S)-5-methyl-8-propan-2-yl-11-[(E)-4-tritylsulfanylbut-1-enyl]-10,17-dioxa-3-thia-7,14,19,20-tetrazatricyclo[14.2.1.12,5]icosa-1(18),2(20),16(19)-triene-6,9,13-trione?

The IUPAC name of (5R,11S)-5-methyl-8-propan-2-yl-11-[(E)-4-tritylsulfanylbut-1-enyl]-10,17-dioxa-3-thia-7,14,19,20-tetrazatricyclo[14.2.1.12,5]icosa-1(18),2(20),16(19)-triene-6,9,13-trione (CID 122542304) is (5R,11S)-5-methyl-8-propan-2-yl-11-[(E)-4-tritylsulfanylbut-1-enyl]-10,17-dioxa-3-thia-7,14,19,20-tetrazatricyclo[14.2.1.12,5]icosa-1(18),2(20),16(19)-triene-6,9,13-trione.

What is the SMILES notation for (5R,11S)-5-methyl-8-propan-2-yl-11-[(E)-4-tritylsulfanylbut-1-enyl]-10,17-dioxa-3-thia-7,14,19,20-tetrazatricyclo[14.2.1.12,5]icosa-1(18),2(20),16(19)-triene-6,9,13-trione?

The canonical SMILES for (5R,11S)-5-methyl-8-propan-2-yl-11-[(E)-4-tritylsulfanylbut-1-enyl]-10,17-dioxa-3-thia-7,14,19,20-tetrazatricyclo[14.2.1.12,5]icosa-1(18),2(20),16(19)-triene-6,9,13-trione is CC(C)C1NC(=O)[C@]2(C)CSC(=N2)c2coc(n2)CNC(=O)C[C@@H](/C=C/CCSC(c2ccccc2)(c2ccccc2)c2ccccc2)OC1=O.

What is the InChIKey of (5R,11S)-5-methyl-8-propan-2-yl-11-[(E)-4-tritylsulfanylbut-1-enyl]-10,17-dioxa-3-thia-7,14,19,20-tetrazatricyclo[14.2.1.12,5]icosa-1(18),2(20),16(19)-triene-6,9,13-trione?

The InChIKey is XCZWATRESCAGNX-XVZRCXFHSA-N. The full InChI is InChI=1S/C40H42N4O5S2/c1-27(2)35-37(46)49-31(23-33(45)41-24-34-42-32(25-48-34)36-44-39(3,26-50-36)38(47)43-35)21-13-14-22-51-40(28-15-7-4-8-16-28,29-17-9-5-10-18-29)30-19-11-6-12-20-30/h4-13,15-21,25,27,31,35H,14,22-24,26H2,1-3H3,(H,41,45)(H,43,47)/b21-13+/t31-,35?,39+/m1/s1.

What are the key properties of (5R,11S)-5-methyl-8-propan-2-yl-11-[(E)-4-tritylsulfanylbut-1-enyl]-10,17-dioxa-3-thia-7,14,19,20-tetrazatricyclo[14.2.1.12,5]icosa-1(18),2(20),16(19)-triene-6,9,13-trione?

(5R,11S)-5-methyl-8-propan-2-yl-11-[(E)-4-tritylsulfanylbut-1-enyl]-10,17-dioxa-3-thia-7,14,19,20-tetrazatricyclo[14.2.1.12,5]icosa-1(18),2(20),16(19)-triene-6,9,13-trione has a molecular weight of 722.93 g/mol, XLogP of 6.67, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (5R,11S)-5-methyl-8-propan-2-yl-11-[(E)-4-tritylsulfanylbut-1-enyl]-10,17-dioxa-3-thia-7,14,19,20-tetrazatricyclo[14.2.1.12,5]icosa-1(18),2(20),16(19)-triene-6,9,13-trione is sourced from PubChem (CID 122542304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).