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

C48H50N4O4S3 — CID 134296006

IUPAC(5R,8S)-18-(4-ethylphenyl)-5-methyl-8-propan-2-yl-11-[(E)-4-tritylsulfanylbut-1-enyl]-10-oxa-3,17-dithia-7,14,19,20-tetrazatricyclo[14.2.1.12,5]icosa-1(18),2(20),16(19)-triene-6,9,13-trione
SMILESCCc1ccc(-c2sc3nc2C2=N[C@@](C)(CS2)C(=O)N[C@@H](C(C)C)C(=O)OC(/C=C/CCSC(c2ccccc2)(c2ccccc2)c2ccccc2)CC(=O)NC3)cc1
InChIInChI=1S/C48H50N4O4S3/c1-5-33-24-26-34(27-25-33)43-42-44-52-47(4,31-57-44)46(55)51-41(32(2)3)45(54)56-38(29-39(53)49-30-40(50-42)59-43)23-15-16-28-58-48(35-17-9-6-10-18-35,36-19-11-7-12-20-36)37-21-13-8-14-22-37/h6-15,17-27,32,38,41H,5,16,28-31H2,1-4H3,(H,49,53)(H,51,55)/b23-15+/t38?,41-,47-/m0/s1
InChIKeyAVZYAJNKICTSQD-JSVKYMNOSA-N
MW843.15 g/mol
LogP9.37
Rot. Bonds11

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

(5R,8S)-18-(4-ethylphenyl)-5-methyl-8-propan-2-yl-11-[(E)-4-tritylsulfanylbut-1-enyl]-10-oxa-3,17-dithia-7,14,19,20-tetrazatricyclo[14.2.1.12,5]icosa-1(18),2(20),16(19)-triene-6,9,13-trione (PubChem CID 134296006) has the molecular formula C48H50N4O4S3 and a molecular weight of 843.15 g/mol. Its IUPAC name is (5R,8S)-18-(4-ethylphenyl)-5-methyl-8-propan-2-yl-11-[(E)-4-tritylsulfanylbut-1-enyl]-10-oxa-3,17-dithia-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,8S)-18-(4-ethylphenyl)-5-methyl-8-propan-2-yl-11-[(E)-4-tritylsulfanylbut-1-enyl]-10-oxa-3,17-dithia-7,14,19,20-tetrazatricyclo[14.2.1.12,5]icosa-1(18),2(20),16(19)-triene-6,9,13-trione
PubChem CID134296006
Molecular FormulaC48H50N4O4S3
Molecular Weight843.15 g/mol
Exact Mass842.30
IUPAC Name(5R,8S)-18-(4-ethylphenyl)-5-methyl-8-propan-2-yl-11-[(E)-4-tritylsulfanylbut-1-enyl]-10-oxa-3,17-dithia-7,14,19,20-tetrazatricyclo[14.2.1.12,5]icosa-1(18),2(20),16(19)-triene-6,9,13-trione
SMILESCCc1ccc(-c2sc3nc2C2=N[C@@](C)(CS2)C(=O)N[C@@H](C(C)C)C(=O)OC(/C=C/CCSC(c2ccccc2)(c2ccccc2)c2ccccc2)CC(=O)NC3)cc1
InChIInChI=1S/C48H50N4O4S3/c1-5-33-24-26-34(27-25-33)43-42-44-52-47(4,31-57-44)46(55)51-41(32(2)3)45(54)56-38(29-39(53)49-30-40(50-42)59-43)23-15-16-28-58-48(35-17-9-6-10-18-35,36-19-11-7-12-20-36)37-21-13-8-14-22-37/h6-15,17-27,32,38,41H,5,16,28-31H2,1-4H3,(H,49,53)(H,51,55)/b23-15+/t38?,41-,47-/m0/s1
InChIKeyAVZYAJNKICTSQD-JSVKYMNOSA-N
XLogP9.37
TPSA109.75 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500843.15
LogP ≤ 59.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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'}

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Frequently Asked Questions

What is the IUPAC name of (5R,8S)-18-(4-ethylphenyl)-5-methyl-8-propan-2-yl-11-[(E)-4-tritylsulfanylbut-1-enyl]-10-oxa-3,17-dithia-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,8S)-18-(4-ethylphenyl)-5-methyl-8-propan-2-yl-11-[(E)-4-tritylsulfanylbut-1-enyl]-10-oxa-3,17-dithia-7,14,19,20-tetrazatricyclo[14.2.1.12,5]icosa-1(18),2(20),16(19)-triene-6,9,13-trione (CID 134296006) is (5R,8S)-18-(4-ethylphenyl)-5-methyl-8-propan-2-yl-11-[(E)-4-tritylsulfanylbut-1-enyl]-10-oxa-3,17-dithia-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,8S)-18-(4-ethylphenyl)-5-methyl-8-propan-2-yl-11-[(E)-4-tritylsulfanylbut-1-enyl]-10-oxa-3,17-dithia-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,8S)-18-(4-ethylphenyl)-5-methyl-8-propan-2-yl-11-[(E)-4-tritylsulfanylbut-1-enyl]-10-oxa-3,17-dithia-7,14,19,20-tetrazatricyclo[14.2.1.12,5]icosa-1(18),2(20),16(19)-triene-6,9,13-trione is CCc1ccc(-c2sc3nc2C2=N[C@@](C)(CS2)C(=O)N[C@@H](C(C)C)C(=O)OC(/C=C/CCSC(c2ccccc2)(c2ccccc2)c2ccccc2)CC(=O)NC3)cc1.
What is the InChIKey of (5R,8S)-18-(4-ethylphenyl)-5-methyl-8-propan-2-yl-11-[(E)-4-tritylsulfanylbut-1-enyl]-10-oxa-3,17-dithia-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 AVZYAJNKICTSQD-JSVKYMNOSA-N. The full InChI is InChI=1S/C48H50N4O4S3/c1-5-33-24-26-34(27-25-33)43-42-44-52-47(4,31-57-44)46(55)51-41(32(2)3)45(54)56-38(29-39(53)49-30-40(50-42)59-43)23-15-16-28-58-48(35-17-9-6-10-18-35,36-19-11-7-12-20-36)37-21-13-8-14-22-37/h6-15,17-27,32,38,41H,5,16,28-31H2,1-4H3,(H,49,53)(H,51,55)/b23-15+/t38?,41-,47-/m0/s1.
What are the key properties of (5R,8S)-18-(4-ethylphenyl)-5-methyl-8-propan-2-yl-11-[(E)-4-tritylsulfanylbut-1-enyl]-10-oxa-3,17-dithia-7,14,19,20-tetrazatricyclo[14.2.1.12,5]icosa-1(18),2(20),16(19)-triene-6,9,13-trione?
(5R,8S)-18-(4-ethylphenyl)-5-methyl-8-propan-2-yl-11-[(E)-4-tritylsulfanylbut-1-enyl]-10-oxa-3,17-dithia-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 843.15 g/mol, XLogP of 9.37, 11 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (5R,8S)-18-(4-ethylphenyl)-5-methyl-8-propan-2-yl-11-[(E)-4-tritylsulfanylbut-1-enyl]-10-oxa-3,17-dithia-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 134296006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).