(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

C25H42N4O3S2 — CID 129018779

IUPAC(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
SMILESC=C1NC(C(C)C)C(=O)OC2/C=C/CCSSCC(NCC(C(C)C)NCC2)C(=O)N/C1=C\C
InChIInChI=1S/C25H42N4O3S2/c1-7-20-18(6)28-23(17(4)5)25(31)32-19-10-8-9-13-33-34-15-22(24(30)29-20)27-14-21(16(2)3)26-12-11-19/h7-8,10,16-17,19,21-23,26-28H,6,9,11-15H2,1-5H3,(H,29,30)/b10-8+,20-7-
InChIKeyOZGHXWRJPSBLME-MWAQTIKRSA-N
MW510.77 g/mol
LogP3.36
Rot. Bonds2

About (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

(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 (PubChem CID 129018779) has the molecular formula C25H42N4O3S2 and a molecular weight of 510.77 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID129018779
Molecular FormulaC25H42N4O3S2
Molecular Weight510.77 g/mol
Exact Mass510.27
IUPAC Name(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
SMILESC=C1NC(C(C)C)C(=O)OC2/C=C/CCSSCC(NCC(C(C)C)NCC2)C(=O)N/C1=C\C
InChIInChI=1S/C25H42N4O3S2/c1-7-20-18(6)28-23(17(4)5)25(31)32-19-10-8-9-13-33-34-15-22(24(30)29-20)27-14-21(16(2)3)26-12-11-19/h7-8,10,16-17,19,21-23,26-28H,6,9,11-15H2,1-5H3,(H,29,30)/b10-8+,20-7-
InChIKeyOZGHXWRJPSBLME-MWAQTIKRSA-N
XLogP3.36
TPSA91.49 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.77
LogP ≤ 53.36
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'}

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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C=C1NC(C(C)C)C(=O)OC2/C=C/CCSSCC(NCC(C(C)C)NCC2)C(=O)N/C1=C\C.
What is the InChIKey of (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?
The InChIKey is OZGHXWRJPSBLME-MWAQTIKRSA-N. The full InChI is InChI=1S/C25H42N4O3S2/c1-7-20-18(6)28-23(17(4)5)25(31)32-19-10-8-9-13-33-34-15-22(24(30)29-20)27-14-21(16(2)3)26-12-11-19/h7-8,10,16-17,19,21-23,26-28H,6,9,11-15H2,1-5H3,(H,29,30)/b10-8+,20-7-.
What are the key properties of (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?
(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 has a molecular weight of 510.77 g/mol, XLogP of 3.36, 2 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 129018779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).