(5R,8S,11S)-5-methyl-11-[(E)-4-oxo-5-tritylsulfanylpent-1-enyl]-8-propan-2-yl-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

C41H42N4O5S3 — CID 59179822

IUPAC(5R,8S,11S)-5-methyl-11-[(E)-4-oxo-5-tritylsulfanylpent-1-enyl]-8-propan-2-yl-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/CC(=O)CSC(c2ccccc2)(c2ccccc2)c2ccccc2)OC1=O
InChIInChI=1S/C41H42N4O5S3/c1-27(2)36-38(48)50-32(22-34(47)42-23-35-43-33(25-51-35)37-45-40(3,26-52-37)39(49)44-36)21-13-20-31(46)24-53-41(28-14-7-4-8-15-28,29-16-9-5-10-17-29)30-18-11-6-12-19-30/h4-19,21,25,27,32,36H,20,22-24,26H2,1-3H3,(H,42,47)(H,44,49)/b21-13+/t32-,36+,40+/m1/s1
InChIKeyGZTLBLHTERWZCH-WGFRHXLGSA-N
MW767.01 g/mol
LogP6.71
Rot. Bonds10

About (5R,8S,11S)-5-methyl-11-[(E)-4-oxo-5-tritylsulfanylpent-1-enyl]-8-propan-2-yl-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-11-[(E)-4-oxo-5-tritylsulfanylpent-1-enyl]-8-propan-2-yl-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 59179822) has the molecular formula C41H42N4O5S3 and a molecular weight of 767.01 g/mol. Its IUPAC name is (5R,8S,11S)-5-methyl-11-[(E)-4-oxo-5-tritylsulfanylpent-1-enyl]-8-propan-2-yl-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-11-[(E)-4-oxo-5-tritylsulfanylpent-1-enyl]-8-propan-2-yl-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 CID59179822
Molecular FormulaC41H42N4O5S3
Molecular Weight767.01 g/mol
Exact Mass766.23
IUPAC Name(5R,8S,11S)-5-methyl-11-[(E)-4-oxo-5-tritylsulfanylpent-1-enyl]-8-propan-2-yl-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/CC(=O)CSC(c2ccccc2)(c2ccccc2)c2ccccc2)OC1=O
InChIInChI=1S/C41H42N4O5S3/c1-27(2)36-38(48)50-32(22-34(47)42-23-35-43-33(25-51-35)37-45-40(3,26-52-37)39(49)44-36)21-13-20-31(46)24-53-41(28-14-7-4-8-15-28,29-16-9-5-10-17-29)30-18-11-6-12-19-30/h4-19,21,25,27,32,36H,20,22-24,26H2,1-3H3,(H,42,47)(H,44,49)/b21-13+/t32-,36+,40+/m1/s1
InChIKeyGZTLBLHTERWZCH-WGFRHXLGSA-N
XLogP6.71
TPSA126.82 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500767.01
LogP ≤ 56.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'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-11-[(E)-4-oxo-5-tritylsulfanylpent-1-enyl]-8-propan-2-yl-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-11-[(E)-4-oxo-5-tritylsulfanylpent-1-enyl]-8-propan-2-yl-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 59179822) is (5R,8S,11S)-5-methyl-11-[(E)-4-oxo-5-tritylsulfanylpent-1-enyl]-8-propan-2-yl-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-11-[(E)-4-oxo-5-tritylsulfanylpent-1-enyl]-8-propan-2-yl-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-11-[(E)-4-oxo-5-tritylsulfanylpent-1-enyl]-8-propan-2-yl-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/CC(=O)CSC(c2ccccc2)(c2ccccc2)c2ccccc2)OC1=O.
What is the InChIKey of (5R,8S,11S)-5-methyl-11-[(E)-4-oxo-5-tritylsulfanylpent-1-enyl]-8-propan-2-yl-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 GZTLBLHTERWZCH-WGFRHXLGSA-N. The full InChI is InChI=1S/C41H42N4O5S3/c1-27(2)36-38(48)50-32(22-34(47)42-23-35-43-33(25-51-35)37-45-40(3,26-52-37)39(49)44-36)21-13-20-31(46)24-53-41(28-14-7-4-8-15-28,29-16-9-5-10-17-29)30-18-11-6-12-19-30/h4-19,21,25,27,32,36H,20,22-24,26H2,1-3H3,(H,42,47)(H,44,49)/b21-13+/t32-,36+,40+/m1/s1.
What are the key properties of (5R,8S,11S)-5-methyl-11-[(E)-4-oxo-5-tritylsulfanylpent-1-enyl]-8-propan-2-yl-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-11-[(E)-4-oxo-5-tritylsulfanylpent-1-enyl]-8-propan-2-yl-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 767.01 g/mol, XLogP of 6.71, 10 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (5R,8S,11S)-5-methyl-11-[(E)-4-oxo-5-tritylsulfanylpent-1-enyl]-8-propan-2-yl-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 59179822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).