(17E)-4,7,22-trimethyl-2-oxa-12,13-dithia-5,8,21,24-tetrazabicyclo[8.8.6]tetracos-17-ene-3,6,9,20,23-pentone

C20H30N4O6S2 — CID 59887733

IUPAC(17E)-4,7,22-trimethyl-2-oxa-12,13-dithia-5,8,21,24-tetrazabicyclo[8.8.6]tetracos-17-ene-3,6,9,20,23-pentone
SMILESCC1NC(=O)CC2/C=C/CCCSSCC(NC1=O)C(=O)NC(C)C(=O)NC(C)C(=O)O2
InChIInChI=1S/C20H30N4O6S2/c1-11-18(27)24-15-10-32-31-8-6-4-5-7-14(9-16(25)21-11)30-20(29)13(3)23-17(26)12(2)22-19(15)28/h5,7,11-15H,4,6,8-10H2,1-3H3,(H,21,25)(H,22,28)(H,23,26)(H,24,27)/b7-5+
InChIKeyIESHZKWWSGUQOC-FNORWQNLSA-N
MW486.62 g/mol
LogP0.03
Rot. Bonds

About (17E)-4,7,22-trimethyl-2-oxa-12,13-dithia-5,8,21,24-tetrazabicyclo[8.8.6]tetracos-17-ene-3,6,9,20,23-pentone

(17E)-4,7,22-trimethyl-2-oxa-12,13-dithia-5,8,21,24-tetrazabicyclo[8.8.6]tetracos-17-ene-3,6,9,20,23-pentone (PubChem CID 59887733) has the molecular formula C20H30N4O6S2 and a molecular weight of 486.62 g/mol. Its IUPAC name is (17E)-4,7,22-trimethyl-2-oxa-12,13-dithia-5,8,21,24-tetrazabicyclo[8.8.6]tetracos-17-ene-3,6,9,20,23-pentone.

Molecular Properties

Compound Name(17E)-4,7,22-trimethyl-2-oxa-12,13-dithia-5,8,21,24-tetrazabicyclo[8.8.6]tetracos-17-ene-3,6,9,20,23-pentone
PubChem CID59887733
Molecular FormulaC20H30N4O6S2
Molecular Weight486.62 g/mol
Exact Mass486.16
IUPAC Name(17E)-4,7,22-trimethyl-2-oxa-12,13-dithia-5,8,21,24-tetrazabicyclo[8.8.6]tetracos-17-ene-3,6,9,20,23-pentone
SMILESCC1NC(=O)CC2/C=C/CCCSSCC(NC1=O)C(=O)NC(C)C(=O)NC(C)C(=O)O2
InChIInChI=1S/C20H30N4O6S2/c1-11-18(27)24-15-10-32-31-8-6-4-5-7-14(9-16(25)21-11)30-20(29)13(3)23-17(26)12(2)22-19(15)28/h5,7,11-15H,4,6,8-10H2,1-3H3,(H,21,25)(H,22,28)(H,23,26)(H,24,27)/b7-5+
InChIKeyIESHZKWWSGUQOC-FNORWQNLSA-N
XLogP0.03
TPSA142.70 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.62
LogP ≤ 50.03
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (17E)-4,7,22-trimethyl-2-oxa-12,13-dithia-5,8,21,24-tetrazabicyclo[8.8.6]tetracos-17-ene-3,6,9,20,23-pentone with MolForge

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Related Compounds

4,7,21-trimethyl-2-oxa-12,13-dithia-5,8,20,23-tetrazabicyclo[8.7.6]tricosane-3,6,9,19,22-pentone
CID 59887730
(1S,5S,6R,9S,20R)-5-hydroxy-20-methyl-6-propan-2-yl-2-oxa-11,12-dithia-7,19,22-triazabicyclo[7.7.6]docos-15-ene-3,8,18,21-tetrone
CID 90716577
(1S,5S,6R,9S,15E,20R)-6-butan-2-yl-5-hydroxy-20-methyl-2-oxa-11,12-dithia-7,19,22-triazabicyclo[7.7.6]docos-15-ene-3,8,18,21-tetrone
CID 71717929
(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
(1S,4R,7R,11S,12E,21S)-21-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-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 11354395
(1S,4S,7Z,16E,21R)-7-ethylidene-4,21-di(propan-2-yl)-2-oxa-12,13-dithia-5,8,20,23-tetrazabicyclo[8.7.6]tricos-16-ene-3,6,9,19,22-pentone
CID 59027511
(1S,10S,21R)-7-ethylidene-4,21-di(propan-2-yl)-2-oxa-12,13-dithia-5,8,20,23-tetrazabicyclo[8.7.6]tricos-16-ene-3,6,9,19,22-pentone
CID 91110640
(1S,7E,16Z,21S)-7-ethylidene-6-methylidene-4,21-di(propan-2-yl)-2-oxa-12,13-dithia-5,8,20,23-tetrazabicyclo[8.7.6]tricos-16-ene-3,9,19,22-tetrone
CID 155416048
(1S,5R,6R,9S,15Z,20R)-5-hydroxy-20-(2-methylpropyl)-6-propan-2-yl-2-oxa-11,12-dithia-7,19,22-triazabicyclo[7.7.6]docos-15-ene-3,8,18,21-tetrone
CID 87471884
(1S,5R,6R,9S,20R)-5-hydroxy-20-(2-methylpropyl)-6-propan-2-yl-2-oxa-11,12-dithia-7,19,22-triazabicyclo[7.7.6]docos-15-ene-3,8,18,21-tetrone
CID 173087681
(1S,5R,6R,15E,20S)-5-hydroxy-20-(2-methylsulfanylethyl)-6-propan-2-yl-2-oxa-11,12-dithia-7,19,22-triazabicyclo[7.7.6]docos-15-ene-3,8,18,21-tetrone
CID 51349109
5-hydroxy-20-(2-methylsulfanylethyl)-6-propan-2-yl-2-oxa-11,12-dithia-7,19,22-triazabicyclo[7.7.6]docos-15-ene-3,8,18,21-tetrone
CID 75628706

Frequently Asked Questions

What is the IUPAC name of (17E)-4,7,22-trimethyl-2-oxa-12,13-dithia-5,8,21,24-tetrazabicyclo[8.8.6]tetracos-17-ene-3,6,9,20,23-pentone?
The IUPAC name of (17E)-4,7,22-trimethyl-2-oxa-12,13-dithia-5,8,21,24-tetrazabicyclo[8.8.6]tetracos-17-ene-3,6,9,20,23-pentone (CID 59887733) is (17E)-4,7,22-trimethyl-2-oxa-12,13-dithia-5,8,21,24-tetrazabicyclo[8.8.6]tetracos-17-ene-3,6,9,20,23-pentone.
What is the SMILES notation for (17E)-4,7,22-trimethyl-2-oxa-12,13-dithia-5,8,21,24-tetrazabicyclo[8.8.6]tetracos-17-ene-3,6,9,20,23-pentone?
The canonical SMILES for (17E)-4,7,22-trimethyl-2-oxa-12,13-dithia-5,8,21,24-tetrazabicyclo[8.8.6]tetracos-17-ene-3,6,9,20,23-pentone is CC1NC(=O)CC2/C=C/CCCSSCC(NC1=O)C(=O)NC(C)C(=O)NC(C)C(=O)O2.
What is the InChIKey of (17E)-4,7,22-trimethyl-2-oxa-12,13-dithia-5,8,21,24-tetrazabicyclo[8.8.6]tetracos-17-ene-3,6,9,20,23-pentone?
The InChIKey is IESHZKWWSGUQOC-FNORWQNLSA-N. The full InChI is InChI=1S/C20H30N4O6S2/c1-11-18(27)24-15-10-32-31-8-6-4-5-7-14(9-16(25)21-11)30-20(29)13(3)23-17(26)12(2)22-19(15)28/h5,7,11-15H,4,6,8-10H2,1-3H3,(H,21,25)(H,22,28)(H,23,26)(H,24,27)/b7-5+.
What are the key properties of (17E)-4,7,22-trimethyl-2-oxa-12,13-dithia-5,8,21,24-tetrazabicyclo[8.8.6]tetracos-17-ene-3,6,9,20,23-pentone?
(17E)-4,7,22-trimethyl-2-oxa-12,13-dithia-5,8,21,24-tetrazabicyclo[8.8.6]tetracos-17-ene-3,6,9,20,23-pentone has a molecular weight of 486.62 g/mol, XLogP of 0.03, 0 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (17E)-4,7,22-trimethyl-2-oxa-12,13-dithia-5,8,21,24-tetrazabicyclo[8.8.6]tetracos-17-ene-3,6,9,20,23-pentone is sourced from PubChem (CID 59887733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).