S-[(E)-4-[(5S,9R,12R,15R)-12-[(4-hydroxyphenyl)methyl]-3,7,10,13-tetraoxo-9,15-di(propan-2-yl)-4-oxa-1,8,11,14,17,18-hexazabicyclo[14.2.1]nonadeca-16(19),17-dien-5-yl]but-3-enyl] ethanethioate

C31H42N6O7S — CID 122193728

IUPACS-[(E)-4-[(5S,9R,12R,15R)-12-[(4-hydroxyphenyl)methyl]-3,7,10,13-tetraoxo-9,15-di(propan-2-yl)-4-oxa-1,8,11,14,17,18-hexazabicyclo[14.2.1]nonadeca-16(19),17-dien-5-yl]but-3-enyl] ethanethioate
SMILESCC(=O)SCC/C=C/[C@@H]1CC(=O)N[C@H](C(C)C)C(=O)N[C@H](Cc2ccc(O)cc2)C(=O)N[C@H](C(C)C)c2cn(nn2)CC(=O)O1
InChIInChI=1S/C31H42N6O7S/c1-18(2)28-25-16-37(36-35-25)17-27(41)44-23(8-6-7-13-45-20(5)38)15-26(40)33-29(19(3)4)31(43)32-24(30(42)34-28)14-21-9-11-22(39)12-10-21/h6,8-12,16,18-19,23-24,28-29,39H,7,13-15,17H2,1-5H3,(H,32,43)(H,33,40)(H,34,42)/b8-6+/t23-,24-,28-,29-/m1/s1
InChIKeyRQTDIOZLCGMVKY-IHKBQUFCSA-N
MW642.78 g/mol
LogP2.21
Rot. Bonds8

About S-[(E)-4-[(5S,9R,12R,15R)-12-[(4-hydroxyphenyl)methyl]-3,7,10,13-tetraoxo-9,15-di(propan-2-yl)-4-oxa-1,8,11,14,17,18-hexazabicyclo[14.2.1]nonadeca-16(19),17-dien-5-yl]but-3-enyl] ethanethioate

S-[(E)-4-[(5S,9R,12R,15R)-12-[(4-hydroxyphenyl)methyl]-3,7,10,13-tetraoxo-9,15-di(propan-2-yl)-4-oxa-1,8,11,14,17,18-hexazabicyclo[14.2.1]nonadeca-16(19),17-dien-5-yl]but-3-enyl] ethanethioate (PubChem CID 122193728) has the molecular formula C31H42N6O7S and a molecular weight of 642.78 g/mol. Its IUPAC name is S-[(E)-4-[(5S,9R,12R,15R)-12-[(4-hydroxyphenyl)methyl]-3,7,10,13-tetraoxo-9,15-di(propan-2-yl)-4-oxa-1,8,11,14,17,18-hexazabicyclo[14.2.1]nonadeca-16(19),17-dien-5-yl]but-3-enyl] ethanethioate.

Molecular Properties

Compound NameS-[(E)-4-[(5S,9R,12R,15R)-12-[(4-hydroxyphenyl)methyl]-3,7,10,13-tetraoxo-9,15-di(propan-2-yl)-4-oxa-1,8,11,14,17,18-hexazabicyclo[14.2.1]nonadeca-16(19),17-dien-5-yl]but-3-enyl] ethanethioate
PubChem CID122193728
Molecular FormulaC31H42N6O7S
Molecular Weight642.78 g/mol
Exact Mass642.28
IUPAC NameS-[(E)-4-[(5S,9R,12R,15R)-12-[(4-hydroxyphenyl)methyl]-3,7,10,13-tetraoxo-9,15-di(propan-2-yl)-4-oxa-1,8,11,14,17,18-hexazabicyclo[14.2.1]nonadeca-16(19),17-dien-5-yl]but-3-enyl] ethanethioate
SMILESCC(=O)SCC/C=C/[C@@H]1CC(=O)N[C@H](C(C)C)C(=O)N[C@H](Cc2ccc(O)cc2)C(=O)N[C@H](C(C)C)c2cn(nn2)CC(=O)O1
InChIInChI=1S/C31H42N6O7S/c1-18(2)28-25-16-37(36-35-25)17-27(41)44-23(8-6-7-13-45-20(5)38)15-26(40)33-29(19(3)4)31(43)32-24(30(42)34-28)14-21-9-11-22(39)12-10-21/h6,8-12,16,18-19,23-24,28-29,39H,7,13-15,17H2,1-5H3,(H,32,43)(H,33,40)(H,34,42)/b8-6+/t23-,24-,28-,29-/m1/s1
InChIKeyRQTDIOZLCGMVKY-IHKBQUFCSA-N
XLogP2.21
TPSA181.61 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500642.78
LogP ≤ 52.21
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

Analyze S-[(E)-4-[(5S,9R,12R,15R)-12-[(4-hydroxyphenyl)methyl]-3,7,10,13-tetraoxo-9,15-di(propan-2-yl)-4-oxa-1,8,11,14,17,18-hexazabicyclo[14.2.1]nonadeca-16(19),17-dien-5-yl]but-3-enyl] ethanethioate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of S-[(E)-4-[(5S,9R,12R,15R)-12-[(4-hydroxyphenyl)methyl]-3,7,10,13-tetraoxo-9,15-di(propan-2-yl)-4-oxa-1,8,11,14,17,18-hexazabicyclo[14.2.1]nonadeca-16(19),17-dien-5-yl]but-3-enyl] ethanethioate?
The IUPAC name of S-[(E)-4-[(5S,9R,12R,15R)-12-[(4-hydroxyphenyl)methyl]-3,7,10,13-tetraoxo-9,15-di(propan-2-yl)-4-oxa-1,8,11,14,17,18-hexazabicyclo[14.2.1]nonadeca-16(19),17-dien-5-yl]but-3-enyl] ethanethioate (CID 122193728) is S-[(E)-4-[(5S,9R,12R,15R)-12-[(4-hydroxyphenyl)methyl]-3,7,10,13-tetraoxo-9,15-di(propan-2-yl)-4-oxa-1,8,11,14,17,18-hexazabicyclo[14.2.1]nonadeca-16(19),17-dien-5-yl]but-3-enyl] ethanethioate.
What is the SMILES notation for S-[(E)-4-[(5S,9R,12R,15R)-12-[(4-hydroxyphenyl)methyl]-3,7,10,13-tetraoxo-9,15-di(propan-2-yl)-4-oxa-1,8,11,14,17,18-hexazabicyclo[14.2.1]nonadeca-16(19),17-dien-5-yl]but-3-enyl] ethanethioate?
The canonical SMILES for S-[(E)-4-[(5S,9R,12R,15R)-12-[(4-hydroxyphenyl)methyl]-3,7,10,13-tetraoxo-9,15-di(propan-2-yl)-4-oxa-1,8,11,14,17,18-hexazabicyclo[14.2.1]nonadeca-16(19),17-dien-5-yl]but-3-enyl] ethanethioate is CC(=O)SCC/C=C/[C@@H]1CC(=O)N[C@H](C(C)C)C(=O)N[C@H](Cc2ccc(O)cc2)C(=O)N[C@H](C(C)C)c2cn(nn2)CC(=O)O1.
What is the InChIKey of S-[(E)-4-[(5S,9R,12R,15R)-12-[(4-hydroxyphenyl)methyl]-3,7,10,13-tetraoxo-9,15-di(propan-2-yl)-4-oxa-1,8,11,14,17,18-hexazabicyclo[14.2.1]nonadeca-16(19),17-dien-5-yl]but-3-enyl] ethanethioate?
The InChIKey is RQTDIOZLCGMVKY-IHKBQUFCSA-N. The full InChI is InChI=1S/C31H42N6O7S/c1-18(2)28-25-16-37(36-35-25)17-27(41)44-23(8-6-7-13-45-20(5)38)15-26(40)33-29(19(3)4)31(43)32-24(30(42)34-28)14-21-9-11-22(39)12-10-21/h6,8-12,16,18-19,23-24,28-29,39H,7,13-15,17H2,1-5H3,(H,32,43)(H,33,40)(H,34,42)/b8-6+/t23-,24-,28-,29-/m1/s1.
What are the key properties of S-[(E)-4-[(5S,9R,12R,15R)-12-[(4-hydroxyphenyl)methyl]-3,7,10,13-tetraoxo-9,15-di(propan-2-yl)-4-oxa-1,8,11,14,17,18-hexazabicyclo[14.2.1]nonadeca-16(19),17-dien-5-yl]but-3-enyl] ethanethioate?
S-[(E)-4-[(5S,9R,12R,15R)-12-[(4-hydroxyphenyl)methyl]-3,7,10,13-tetraoxo-9,15-di(propan-2-yl)-4-oxa-1,8,11,14,17,18-hexazabicyclo[14.2.1]nonadeca-16(19),17-dien-5-yl]but-3-enyl] ethanethioate has a molecular weight of 642.78 g/mol, XLogP of 2.21, 8 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for S-[(E)-4-[(5S,9R,12R,15R)-12-[(4-hydroxyphenyl)methyl]-3,7,10,13-tetraoxo-9,15-di(propan-2-yl)-4-oxa-1,8,11,14,17,18-hexazabicyclo[14.2.1]nonadeca-16(19),17-dien-5-yl]but-3-enyl] ethanethioate is sourced from PubChem (CID 122193728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).