(5R,8S,11S)-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

C40H42N4O4S3 — CID 25058701

IUPAC(5R,8S,11S)-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
SMILESCC(C)[C@@H]1NC(=O)[C@]2(C)CSC(=N2)c2csc(n2)CNC(=O)C[C@@H](/C=C/CCSC(c2ccccc2)(c2ccccc2)c2ccccc2)OC1=O
InChIInChI=1S/C40H42N4O4S3/c1-27(2)35-37(46)48-31(23-33(45)41-24-34-42-32(25-49-34)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
InChIKeyYDENQDZOSHCMIL-FQXXUAGDSA-N
MW739.00 g/mol
LogP7.14
Rot. Bonds9

About (5R,8S,11S)-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,11S)-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 25058701) has the molecular formula C40H42N4O4S3 and a molecular weight of 739.00 g/mol. Its IUPAC name is (5R,8S,11S)-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,11S)-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 CID25058701
Molecular FormulaC40H42N4O4S3
Molecular Weight739.00 g/mol
Exact Mass738.24
IUPAC Name(5R,8S,11S)-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
SMILESCC(C)[C@@H]1NC(=O)[C@]2(C)CSC(=N2)c2csc(n2)CNC(=O)C[C@@H](/C=C/CCSC(c2ccccc2)(c2ccccc2)c2ccccc2)OC1=O
InChIInChI=1S/C40H42N4O4S3/c1-27(2)35-37(46)48-31(23-33(45)41-24-34-42-32(25-49-34)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
InChIKeyYDENQDZOSHCMIL-FQXXUAGDSA-N
XLogP7.14
TPSA109.75 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500739.00
LogP ≤ 57.14
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,11S)-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,11S)-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 25058701) is (5R,8S,11S)-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,11S)-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,11S)-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 CC(C)[C@@H]1NC(=O)[C@]2(C)CSC(=N2)c2csc(n2)CNC(=O)C[C@@H](/C=C/CCSC(c2ccccc2)(c2ccccc2)c2ccccc2)OC1=O.
What is the InChIKey of (5R,8S,11S)-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 YDENQDZOSHCMIL-FQXXUAGDSA-N. The full InChI is InChI=1S/C40H42N4O4S3/c1-27(2)35-37(46)48-31(23-33(45)41-24-34-42-32(25-49-34)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,8S,11S)-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,11S)-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 739.00 g/mol, XLogP of 7.14, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (5R,8S,11S)-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 25058701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).