(1S,7E,16Z,21S)-7-ethylidene-6-methylidene-4,21-di(propan-2-yl)-2-oxa-12,13-dithia-5,8,20-triazabicyclo[8.7.6]tricos-16-ene-3,9,19,22-tetrone

C26H39N3O5S2 — CID 158756950

IUPAC(1S,7E,16Z,21S)-7-ethylidene-6-methylidene-4,21-di(propan-2-yl)-2-oxa-12,13-dithia-5,8,20-triazabicyclo[8.7.6]tricos-16-ene-3,9,19,22-tetrone
SMILESC=C1NC(C(C)C)C(=O)O[C@@H]2/C=C\CCSSCC(CC(=O)[C@H](C(C)C)NC(=O)C2)C(=O)N/C1=C/C
InChIInChI=1S/C26H39N3O5S2/c1-7-20-17(6)27-24(16(4)5)26(33)34-19-10-8-9-11-35-36-14-18(25(32)28-20)12-21(30)23(15(2)3)29-22(31)13-19/h7-8,10,15-16,18-19,23-24,27H,6,9,11-14H2,1-5H3,(H,28,32)(H,29,31)/b10-8-,20-7+/t18?,19-,23+,24?/m1/s1
InChIKeyCWPFVXKRPRXDCJ-RDDNDDOGSA-N
MW537.75 g/mol
LogP3.51
Rot. Bonds2

About (1S,7E,16Z,21S)-7-ethylidene-6-methylidene-4,21-di(propan-2-yl)-2-oxa-12,13-dithia-5,8,20-triazabicyclo[8.7.6]tricos-16-ene-3,9,19,22-tetrone

(1S,7E,16Z,21S)-7-ethylidene-6-methylidene-4,21-di(propan-2-yl)-2-oxa-12,13-dithia-5,8,20-triazabicyclo[8.7.6]tricos-16-ene-3,9,19,22-tetrone (PubChem CID 158756950) has the molecular formula C26H39N3O5S2 and a molecular weight of 537.75 g/mol. Its IUPAC name is (1S,7E,16Z,21S)-7-ethylidene-6-methylidene-4,21-di(propan-2-yl)-2-oxa-12,13-dithia-5,8,20-triazabicyclo[8.7.6]tricos-16-ene-3,9,19,22-tetrone.

Molecular Properties

Compound Name(1S,7E,16Z,21S)-7-ethylidene-6-methylidene-4,21-di(propan-2-yl)-2-oxa-12,13-dithia-5,8,20-triazabicyclo[8.7.6]tricos-16-ene-3,9,19,22-tetrone
PubChem CID158756950
Molecular FormulaC26H39N3O5S2
Molecular Weight537.75 g/mol
Exact Mass537.23
IUPAC Name(1S,7E,16Z,21S)-7-ethylidene-6-methylidene-4,21-di(propan-2-yl)-2-oxa-12,13-dithia-5,8,20-triazabicyclo[8.7.6]tricos-16-ene-3,9,19,22-tetrone
SMILESC=C1NC(C(C)C)C(=O)O[C@@H]2/C=C\CCSSCC(CC(=O)[C@H](C(C)C)NC(=O)C2)C(=O)N/C1=C/C
InChIInChI=1S/C26H39N3O5S2/c1-7-20-17(6)27-24(16(4)5)26(33)34-19-10-8-9-11-35-36-14-18(25(32)28-20)12-21(30)23(15(2)3)29-22(31)13-19/h7-8,10,15-16,18-19,23-24,27H,6,9,11-14H2,1-5H3,(H,28,32)(H,29,31)/b10-8-,20-7+/t18?,19-,23+,24?/m1/s1
InChIKeyCWPFVXKRPRXDCJ-RDDNDDOGSA-N
XLogP3.51
TPSA113.60 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500537.75
LogP ≤ 53.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

(1S,7Z,10S,16E,21R)-7-ethylidene-4,21-di(propan-2-yl)-2-oxa-12,13-dithia-5,8,20-triazabicyclo[8.7.6]tricos-16-ene-3,6,9,19,22-pentone
CID 158617668
(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,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
(7Z,16E)-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-dione
CID 129018779
(7E,16E)-7-ethylidene-4,21-di(propan-2-yl)-2-oxa-12,13-dithia-5,20,23-triazabicyclo[8.7.6]tricos-16-ene-3,6,9,19,22-pentone
CID 58329956
(1S,7Z,10S,17E,22R)-7-ethylidene-4,22-di(propan-2-yl)-2-oxa-13,14-dithia-12-thionia-5,8,21,24-tetrazabicyclo[8.8.6]tetracos-17-ene-3,6,9,20,23-pentone
CID 163532973
(1S,4S,7Z,10S,16E,21R)-7-ethylidene-4,21-di(propan-2-yl)-2-oxa-13-thia-12-thionia-5,8,20,23-tetrazabicyclo[8.7.6]tricos-16-ene-3,6,9,19,22-pentone
CID 145161675
(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,7Z,10S,13Z,16E,21R)-7-ethylidene-13-hydroxy-4,21-di(propan-2-yl)-2-oxa-12-thia-5,8,20,23-tetrazabicyclo[8.7.6]tricosa-13,16-diene-3,6,9,19,22-pentone
CID 134302380
(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,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

Frequently Asked Questions

What is the IUPAC name of (1S,7E,16Z,21S)-7-ethylidene-6-methylidene-4,21-di(propan-2-yl)-2-oxa-12,13-dithia-5,8,20-triazabicyclo[8.7.6]tricos-16-ene-3,9,19,22-tetrone?
The IUPAC name of (1S,7E,16Z,21S)-7-ethylidene-6-methylidene-4,21-di(propan-2-yl)-2-oxa-12,13-dithia-5,8,20-triazabicyclo[8.7.6]tricos-16-ene-3,9,19,22-tetrone (CID 158756950) is (1S,7E,16Z,21S)-7-ethylidene-6-methylidene-4,21-di(propan-2-yl)-2-oxa-12,13-dithia-5,8,20-triazabicyclo[8.7.6]tricos-16-ene-3,9,19,22-tetrone.
What is the SMILES notation for (1S,7E,16Z,21S)-7-ethylidene-6-methylidene-4,21-di(propan-2-yl)-2-oxa-12,13-dithia-5,8,20-triazabicyclo[8.7.6]tricos-16-ene-3,9,19,22-tetrone?
The canonical SMILES for (1S,7E,16Z,21S)-7-ethylidene-6-methylidene-4,21-di(propan-2-yl)-2-oxa-12,13-dithia-5,8,20-triazabicyclo[8.7.6]tricos-16-ene-3,9,19,22-tetrone is C=C1NC(C(C)C)C(=O)O[C@@H]2/C=C\CCSSCC(CC(=O)[C@H](C(C)C)NC(=O)C2)C(=O)N/C1=C/C.
What is the InChIKey of (1S,7E,16Z,21S)-7-ethylidene-6-methylidene-4,21-di(propan-2-yl)-2-oxa-12,13-dithia-5,8,20-triazabicyclo[8.7.6]tricos-16-ene-3,9,19,22-tetrone?
The InChIKey is CWPFVXKRPRXDCJ-RDDNDDOGSA-N. The full InChI is InChI=1S/C26H39N3O5S2/c1-7-20-17(6)27-24(16(4)5)26(33)34-19-10-8-9-11-35-36-14-18(25(32)28-20)12-21(30)23(15(2)3)29-22(31)13-19/h7-8,10,15-16,18-19,23-24,27H,6,9,11-14H2,1-5H3,(H,28,32)(H,29,31)/b10-8-,20-7+/t18?,19-,23+,24?/m1/s1.
What are the key properties of (1S,7E,16Z,21S)-7-ethylidene-6-methylidene-4,21-di(propan-2-yl)-2-oxa-12,13-dithia-5,8,20-triazabicyclo[8.7.6]tricos-16-ene-3,9,19,22-tetrone?
(1S,7E,16Z,21S)-7-ethylidene-6-methylidene-4,21-di(propan-2-yl)-2-oxa-12,13-dithia-5,8,20-triazabicyclo[8.7.6]tricos-16-ene-3,9,19,22-tetrone has a molecular weight of 537.75 g/mol, XLogP of 3.51, 2 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,7E,16Z,21S)-7-ethylidene-6-methylidene-4,21-di(propan-2-yl)-2-oxa-12,13-dithia-5,8,20-triazabicyclo[8.7.6]tricos-16-ene-3,9,19,22-tetrone is sourced from PubChem (CID 158756950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).