(1S,4R,7R,11S,12E,21S)-21-[(1R)-1-hydroxyethyl]-4,7-di(propan-2-yl)-23-oxa-16,17-dithia-2,5,8,20-tetrazabicyclo[9.7.5]tricos-12-ene-3,6,9,19,22-pentone

C24H38N4O7S2 — CID 11284377

IUPAC(1S,4R,7R,11S,12E,21S)-21-[(1R)-1-hydroxyethyl]-4,7-di(propan-2-yl)-23-oxa-16,17-dithia-2,5,8,20-tetrazabicyclo[9.7.5]tricos-12-ene-3,6,9,19,22-pentone
SMILESCC(C)[C@H]1NC(=O)C[C@H]2/C=C/CCSSC[C@@H](NC(=O)[C@@H](C(C)C)NC1=O)C(=O)N[C@@H]([C@@H](C)O)C(=O)O2
InChIInChI=1S/C24H38N4O7S2/c1-12(2)18-23(33)27-19(13(3)4)22(32)25-16-11-37-36-9-7-6-8-15(10-17(30)26-18)35-24(34)20(14(5)29)28-21(16)31/h6,8,12-16,18-20,29H,7,9-11H2,1-5H3,(H,25,32)(H,26,30)(H,27,33)(H,28,31)/b8-6+/t14-,15-,16-,18-,19-,20+/m1/s1
InChIKeyGDLZUXCKQAPAFR-XJEFWCHZSA-N
MW558.72 g/mol
LogP0.28
Rot. Bonds3

About (1S,4R,7R,11S,12E,21S)-21-[(1R)-1-hydroxyethyl]-4,7-di(propan-2-yl)-23-oxa-16,17-dithia-2,5,8,20-tetrazabicyclo[9.7.5]tricos-12-ene-3,6,9,19,22-pentone

(1S,4R,7R,11S,12E,21S)-21-[(1R)-1-hydroxyethyl]-4,7-di(propan-2-yl)-23-oxa-16,17-dithia-2,5,8,20-tetrazabicyclo[9.7.5]tricos-12-ene-3,6,9,19,22-pentone (PubChem CID 11284377) has the molecular formula C24H38N4O7S2 and a molecular weight of 558.72 g/mol. Its IUPAC name is (1S,4R,7R,11S,12E,21S)-21-[(1R)-1-hydroxyethyl]-4,7-di(propan-2-yl)-23-oxa-16,17-dithia-2,5,8,20-tetrazabicyclo[9.7.5]tricos-12-ene-3,6,9,19,22-pentone.

Molecular Properties

Compound Name(1S,4R,7R,11S,12E,21S)-21-[(1R)-1-hydroxyethyl]-4,7-di(propan-2-yl)-23-oxa-16,17-dithia-2,5,8,20-tetrazabicyclo[9.7.5]tricos-12-ene-3,6,9,19,22-pentone
PubChem CID11284377
Molecular FormulaC24H38N4O7S2
Molecular Weight558.72 g/mol
Exact Mass558.22
IUPAC Name(1S,4R,7R,11S,12E,21S)-21-[(1R)-1-hydroxyethyl]-4,7-di(propan-2-yl)-23-oxa-16,17-dithia-2,5,8,20-tetrazabicyclo[9.7.5]tricos-12-ene-3,6,9,19,22-pentone
SMILESCC(C)[C@H]1NC(=O)C[C@H]2/C=C/CCSSC[C@@H](NC(=O)[C@@H](C(C)C)NC1=O)C(=O)N[C@@H]([C@@H](C)O)C(=O)O2
InChIInChI=1S/C24H38N4O7S2/c1-12(2)18-23(33)27-19(13(3)4)22(32)25-16-11-37-36-9-7-6-8-15(10-17(30)26-18)35-24(34)20(14(5)29)28-21(16)31/h6,8,12-16,18-20,29H,7,9-11H2,1-5H3,(H,25,32)(H,26,30)(H,27,33)(H,28,31)/b8-6+/t14-,15-,16-,18-,19-,20+/m1/s1
InChIKeyGDLZUXCKQAPAFR-XJEFWCHZSA-N
XLogP0.28
TPSA162.93 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500558.72
LogP ≤ 50.28
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze (1S,4R,7R,11S,12E,21S)-21-[(1R)-1-hydroxyethyl]-4,7-di(propan-2-yl)-23-oxa-16,17-dithia-2,5,8,20-tetrazabicyclo[9.7.5]tricos-12-ene-3,6,9,19,22-pentone with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,4R,7R,11S,12E,21S)-21-[(1R)-1-hydroxyethyl]-4,7-di(propan-2-yl)-23-oxa-16,17-dithia-2,5,8,20-tetrazabicyclo[9.7.5]tricos-12-ene-3,6,9,19,22-pentone?
The IUPAC name of (1S,4R,7R,11S,12E,21S)-21-[(1R)-1-hydroxyethyl]-4,7-di(propan-2-yl)-23-oxa-16,17-dithia-2,5,8,20-tetrazabicyclo[9.7.5]tricos-12-ene-3,6,9,19,22-pentone (CID 11284377) is (1S,4R,7R,11S,12E,21S)-21-[(1R)-1-hydroxyethyl]-4,7-di(propan-2-yl)-23-oxa-16,17-dithia-2,5,8,20-tetrazabicyclo[9.7.5]tricos-12-ene-3,6,9,19,22-pentone.
What is the SMILES notation for (1S,4R,7R,11S,12E,21S)-21-[(1R)-1-hydroxyethyl]-4,7-di(propan-2-yl)-23-oxa-16,17-dithia-2,5,8,20-tetrazabicyclo[9.7.5]tricos-12-ene-3,6,9,19,22-pentone?
The canonical SMILES for (1S,4R,7R,11S,12E,21S)-21-[(1R)-1-hydroxyethyl]-4,7-di(propan-2-yl)-23-oxa-16,17-dithia-2,5,8,20-tetrazabicyclo[9.7.5]tricos-12-ene-3,6,9,19,22-pentone is CC(C)[C@H]1NC(=O)C[C@H]2/C=C/CCSSC[C@@H](NC(=O)[C@@H](C(C)C)NC1=O)C(=O)N[C@@H]([C@@H](C)O)C(=O)O2.
What is the InChIKey of (1S,4R,7R,11S,12E,21S)-21-[(1R)-1-hydroxyethyl]-4,7-di(propan-2-yl)-23-oxa-16,17-dithia-2,5,8,20-tetrazabicyclo[9.7.5]tricos-12-ene-3,6,9,19,22-pentone?
The InChIKey is GDLZUXCKQAPAFR-XJEFWCHZSA-N. The full InChI is InChI=1S/C24H38N4O7S2/c1-12(2)18-23(33)27-19(13(3)4)22(32)25-16-11-37-36-9-7-6-8-15(10-17(30)26-18)35-24(34)20(14(5)29)28-21(16)31/h6,8,12-16,18-20,29H,7,9-11H2,1-5H3,(H,25,32)(H,26,30)(H,27,33)(H,28,31)/b8-6+/t14-,15-,16-,18-,19-,20+/m1/s1.
What are the key properties of (1S,4R,7R,11S,12E,21S)-21-[(1R)-1-hydroxyethyl]-4,7-di(propan-2-yl)-23-oxa-16,17-dithia-2,5,8,20-tetrazabicyclo[9.7.5]tricos-12-ene-3,6,9,19,22-pentone?
(1S,4R,7R,11S,12E,21S)-21-[(1R)-1-hydroxyethyl]-4,7-di(propan-2-yl)-23-oxa-16,17-dithia-2,5,8,20-tetrazabicyclo[9.7.5]tricos-12-ene-3,6,9,19,22-pentone has a molecular weight of 558.72 g/mol, XLogP of 0.28, 3 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4R,7R,11S,12E,21S)-21-[(1R)-1-hydroxyethyl]-4,7-di(propan-2-yl)-23-oxa-16,17-dithia-2,5,8,20-tetrazabicyclo[9.7.5]tricos-12-ene-3,6,9,19,22-pentone is sourced from PubChem (CID 11284377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).