(1S,7Z,10S,16E,21R)-7-ethylidene-21-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

C21H30N4O6S2 — CID 59669363

IUPAC(1S,7Z,10S,16E,21R)-7-ethylidene-21-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
SMILESC/C=C1\NC(=O)[C@H]2CSSCC/C=C/[C@H](CC(=O)N[C@H](C(C)C)C(=O)N2)OC(=O)CNC1=O
InChIInChI=1S/C21H30N4O6S2/c1-4-14-19(28)22-10-17(27)31-13-7-5-6-8-32-33-11-15(20(29)23-14)24-21(30)18(12(2)3)25-16(26)9-13/h4-5,7,12-13,15,18H,6,8-11H2,1-3H3,(H,22,28)(H,23,29)(H,24,30)(H,25,26)/b7-5+,14-4-/t13-,15-,18-/m1/s1
InChIKeyMFWNOZKIKREYBG-WXWWPAJNSA-N
MW498.63 g/mol
LogP0.41
Rot. Bonds1

About (1S,7Z,10S,16E,21R)-7-ethylidene-21-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

(1S,7Z,10S,16E,21R)-7-ethylidene-21-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 (PubChem CID 59669363) has the molecular formula C21H30N4O6S2 and a molecular weight of 498.63 g/mol. Its IUPAC name is (1S,7Z,10S,16E,21R)-7-ethylidene-21-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.

Molecular Properties

Compound Name(1S,7Z,10S,16E,21R)-7-ethylidene-21-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
PubChem CID59669363
Molecular FormulaC21H30N4O6S2
Molecular Weight498.63 g/mol
Exact Mass498.16
IUPAC Name(1S,7Z,10S,16E,21R)-7-ethylidene-21-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
SMILESC/C=C1\NC(=O)[C@H]2CSSCC/C=C/[C@H](CC(=O)N[C@H](C(C)C)C(=O)N2)OC(=O)CNC1=O
InChIInChI=1S/C21H30N4O6S2/c1-4-14-19(28)22-10-17(27)31-13-7-5-6-8-32-33-11-15(20(29)23-14)24-21(30)18(12(2)3)25-16(26)9-13/h4-5,7,12-13,15,18H,6,8-11H2,1-3H3,(H,22,28)(H,23,29)(H,24,30)(H,25,26)/b7-5+,14-4-/t13-,15-,18-/m1/s1
InChIKeyMFWNOZKIKREYBG-WXWWPAJNSA-N
XLogP0.41
TPSA142.70 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds1
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.63
LogP ≤ 50.41
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'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (1S,7Z,10S,16E,21R)-7-ethylidene-21-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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,7Z,10S,16E,21R)-7-ethylidene-21-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?
The IUPAC name of (1S,7Z,10S,16E,21R)-7-ethylidene-21-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 59669363) is (1S,7Z,10S,16E,21R)-7-ethylidene-21-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.
What is the SMILES notation for (1S,7Z,10S,16E,21R)-7-ethylidene-21-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?
The canonical SMILES for (1S,7Z,10S,16E,21R)-7-ethylidene-21-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 is C/C=C1\NC(=O)[C@H]2CSSCC/C=C/[C@H](CC(=O)N[C@H](C(C)C)C(=O)N2)OC(=O)CNC1=O.
What is the InChIKey of (1S,7Z,10S,16E,21R)-7-ethylidene-21-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?
The InChIKey is MFWNOZKIKREYBG-WXWWPAJNSA-N. The full InChI is InChI=1S/C21H30N4O6S2/c1-4-14-19(28)22-10-17(27)31-13-7-5-6-8-32-33-11-15(20(29)23-14)24-21(30)18(12(2)3)25-16(26)9-13/h4-5,7,12-13,15,18H,6,8-11H2,1-3H3,(H,22,28)(H,23,29)(H,24,30)(H,25,26)/b7-5+,14-4-/t13-,15-,18-/m1/s1.
What are the key properties of (1S,7Z,10S,16E,21R)-7-ethylidene-21-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?
(1S,7Z,10S,16E,21R)-7-ethylidene-21-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 has a molecular weight of 498.63 g/mol, XLogP of 0.41, 1 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,7Z,10S,16E,21R)-7-ethylidene-21-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 is sourced from PubChem (CID 59669363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).