(1'S,2'R,3'S,4'R,5'R,7'S,8'R,9'S,11'S,12'R)-15'-phenylspiro[1,3-dithiane-2,20'-13,15,17-triazaoctacyclo[10.5.2.12,8.02,11.03,7.04,11.05,9.013,17]icos-18-ene]-10',14',16'-trione

C26H23N3O3S2 — CID 177429811

IUPAC(1'S,2'R,3'S,4'R,5'R,7'S,8'R,9'S,11'S,12'R)-15'-phenylspiro[1,3-dithiane-2,20'-13,15,17-triazaoctacyclo[10.5.2.12,8.02,11.03,7.04,11.05,9.013,17]icos-18-ene]-10',14',16'-trione
SMILESO=C1[C@H]2[C@@H]3C[C@@H]4[C@H]2C2(SCCCS2)[C@]25[C@@H]4[C@@H]3[C@]12[C@H]1C=C[C@@H]5n2c(=O)n(-c3ccccc3)c(=O)n21
InChIInChI=1S/C26H23N3O3S2/c30-21-17-13-11-14-18(17)26(33-9-4-10-34-26)25-16-8-7-15(24(21,25)19(13)20(14)25)28-22(31)27(23(32)29(16)28)12-5-2-1-3-6-12/h1-3,5-8,13-20H,4,9-11H2/t13-,14+,15+,16-,17-,18+,19+,20-,24+,25+/m0/s1
InChIKeyPTDZONVQBPNEPP-NFCRFBRQSA-N
MW489.62 g/mol
LogP2.73
Rot. Bonds1

About (1'S,2'R,3'S,4'R,5'R,7'S,8'R,9'S,11'S,12'R)-15'-phenylspiro[1,3-dithiane-2,20'-13,15,17-triazaoctacyclo[10.5.2.12,8.02,11.03,7.04,11.05,9.013,17]icos-18-ene]-10',14',16'-trione

(1'S,2'R,3'S,4'R,5'R,7'S,8'R,9'S,11'S,12'R)-15'-phenylspiro[1,3-dithiane-2,20'-13,15,17-triazaoctacyclo[10.5.2.12,8.02,11.03,7.04,11.05,9.013,17]icos-18-ene]-10',14',16'-trione (PubChem CID 177429811) has the molecular formula C26H23N3O3S2 and a molecular weight of 489.62 g/mol. Its IUPAC name is (1'S,2'R,3'S,4'R,5'R,7'S,8'R,9'S,11'S,12'R)-15'-phenylspiro[1,3-dithiane-2,20'-13,15,17-triazaoctacyclo[10.5.2.12,8.02,11.03,7.04,11.05,9.013,17]icos-18-ene]-10',14',16'-trione.

Molecular Properties

Compound Name(1'S,2'R,3'S,4'R,5'R,7'S,8'R,9'S,11'S,12'R)-15'-phenylspiro[1,3-dithiane-2,20'-13,15,17-triazaoctacyclo[10.5.2.12,8.02,11.03,7.04,11.05,9.013,17]icos-18-ene]-10',14',16'-trione
PubChem CID177429811
Molecular FormulaC26H23N3O3S2
Molecular Weight489.62 g/mol
Exact Mass489.12
IUPAC Name(1'S,2'R,3'S,4'R,5'R,7'S,8'R,9'S,11'S,12'R)-15'-phenylspiro[1,3-dithiane-2,20'-13,15,17-triazaoctacyclo[10.5.2.12,8.02,11.03,7.04,11.05,9.013,17]icos-18-ene]-10',14',16'-trione
SMILESO=C1[C@H]2[C@@H]3C[C@@H]4[C@H]2C2(SCCCS2)[C@]25[C@@H]4[C@@H]3[C@]12[C@H]1C=C[C@@H]5n2c(=O)n(-c3ccccc3)c(=O)n21
InChIInChI=1S/C26H23N3O3S2/c30-21-17-13-11-14-18(17)26(33-9-4-10-34-26)25-16-8-7-15(24(21,25)19(13)20(14)25)28-22(31)27(23(32)29(16)28)12-5-2-1-3-6-12/h1-3,5-8,13-20H,4,9-11H2/t13-,14+,15+,16-,17-,18+,19+,20-,24+,25+/m0/s1
InChIKeyPTDZONVQBPNEPP-NFCRFBRQSA-N
XLogP2.73
TPSA66.00 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds1
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.62
LogP ≤ 52.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (1'S,2'R,3'S,4'R,5'R,7'S,8'R,9'S,11'S,12'R)-15'-phenylspiro[1,3-dithiane-2,20'-13,15,17-triazaoctacyclo[10.5.2.12,8.02,11.03,7.04,11.05,9.013,17]icos-18-ene]-10',14',16'-trione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (1'S,2'R,3'S,4'R,5'R,7'S,8'R,9'S,11'S,12'R)-15'-phenylspiro[1,3-dithiane-2,20'-13,15,17-triazaoctacyclo[10.5.2.12,8.02,11.03,7.04,11.05,9.013,17]icos-18-ene]-10',14',16'-trione?
The IUPAC name of (1'S,2'R,3'S,4'R,5'R,7'S,8'R,9'S,11'S,12'R)-15'-phenylspiro[1,3-dithiane-2,20'-13,15,17-triazaoctacyclo[10.5.2.12,8.02,11.03,7.04,11.05,9.013,17]icos-18-ene]-10',14',16'-trione (CID 177429811) is (1'S,2'R,3'S,4'R,5'R,7'S,8'R,9'S,11'S,12'R)-15'-phenylspiro[1,3-dithiane-2,20'-13,15,17-triazaoctacyclo[10.5.2.12,8.02,11.03,7.04,11.05,9.013,17]icos-18-ene]-10',14',16'-trione.
What is the SMILES notation for (1'S,2'R,3'S,4'R,5'R,7'S,8'R,9'S,11'S,12'R)-15'-phenylspiro[1,3-dithiane-2,20'-13,15,17-triazaoctacyclo[10.5.2.12,8.02,11.03,7.04,11.05,9.013,17]icos-18-ene]-10',14',16'-trione?
The canonical SMILES for (1'S,2'R,3'S,4'R,5'R,7'S,8'R,9'S,11'S,12'R)-15'-phenylspiro[1,3-dithiane-2,20'-13,15,17-triazaoctacyclo[10.5.2.12,8.02,11.03,7.04,11.05,9.013,17]icos-18-ene]-10',14',16'-trione is O=C1[C@H]2[C@@H]3C[C@@H]4[C@H]2C2(SCCCS2)[C@]25[C@@H]4[C@@H]3[C@]12[C@H]1C=C[C@@H]5n2c(=O)n(-c3ccccc3)c(=O)n21.
What is the InChIKey of (1'S,2'R,3'S,4'R,5'R,7'S,8'R,9'S,11'S,12'R)-15'-phenylspiro[1,3-dithiane-2,20'-13,15,17-triazaoctacyclo[10.5.2.12,8.02,11.03,7.04,11.05,9.013,17]icos-18-ene]-10',14',16'-trione?
The InChIKey is PTDZONVQBPNEPP-NFCRFBRQSA-N. The full InChI is InChI=1S/C26H23N3O3S2/c30-21-17-13-11-14-18(17)26(33-9-4-10-34-26)25-16-8-7-15(24(21,25)19(13)20(14)25)28-22(31)27(23(32)29(16)28)12-5-2-1-3-6-12/h1-3,5-8,13-20H,4,9-11H2/t13-,14+,15+,16-,17-,18+,19+,20-,24+,25+/m0/s1.
What are the key properties of (1'S,2'R,3'S,4'R,5'R,7'S,8'R,9'S,11'S,12'R)-15'-phenylspiro[1,3-dithiane-2,20'-13,15,17-triazaoctacyclo[10.5.2.12,8.02,11.03,7.04,11.05,9.013,17]icos-18-ene]-10',14',16'-trione?
(1'S,2'R,3'S,4'R,5'R,7'S,8'R,9'S,11'S,12'R)-15'-phenylspiro[1,3-dithiane-2,20'-13,15,17-triazaoctacyclo[10.5.2.12,8.02,11.03,7.04,11.05,9.013,17]icos-18-ene]-10',14',16'-trione has a molecular weight of 489.62 g/mol, XLogP of 2.73, 1 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (1'S,2'R,3'S,4'R,5'R,7'S,8'R,9'S,11'S,12'R)-15'-phenylspiro[1,3-dithiane-2,20'-13,15,17-triazaoctacyclo[10.5.2.12,8.02,11.03,7.04,11.05,9.013,17]icos-18-ene]-10',14',16'-trione is sourced from PubChem (CID 177429811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).