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

C22H21NO3S2 — CID 10716575

IUPAC(1'R,2'R,3'R,4'S,5'S,7'R,8'R,9'R,11'S,12'S,13'R,17'S)-15'-methylspiro[1,3-dithiolane-2,20'-15-azaoctacyclo[10.5.2.12,8.02,11.03,7.04,11.05,9.013,17]icos-18-ene]-10',14',16'-trione
SMILESCN1C(=O)[C@@H]2[C@H](C1=O)[C@@H]1C=C[C@H]2[C@]23[C@@H]4[C@H]5C[C@@H]6[C@@H](C(=O)[C@@]12[C@@H]64)[C@@H]5C31SCCS1
InChIInChI=1S/C22H21NO3S2/c1-23-18(25)12-9-2-3-10(13(12)19(23)26)21-16-8-6-7-11(17(24)20(9,21)15(7)16)14(8)22(21)27-4-5-28-22/h2-3,7-16H,4-6H2,1H3/t7-,8+,9+,10-,11-,12-,13+,14-,15+,16-,20+,21+/m1/s1
InChIKeyMFZTZQVKRKDONA-BSGUTYJRSA-N
MW411.55 g/mol
LogP1.91
Rot. Bonds

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

(1'R,2'R,3'R,4'S,5'S,7'R,8'R,9'R,11'S,12'S,13'R,17'S)-15'-methylspiro[1,3-dithiolane-2,20'-15-azaoctacyclo[10.5.2.12,8.02,11.03,7.04,11.05,9.013,17]icos-18-ene]-10',14',16'-trione (PubChem CID 10716575) has the molecular formula C22H21NO3S2 and a molecular weight of 411.55 g/mol. Its IUPAC name is (1'R,2'R,3'R,4'S,5'S,7'R,8'R,9'R,11'S,12'S,13'R,17'S)-15'-methylspiro[1,3-dithiolane-2,20'-15-azaoctacyclo[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'R,2'R,3'R,4'S,5'S,7'R,8'R,9'R,11'S,12'S,13'R,17'S)-15'-methylspiro[1,3-dithiolane-2,20'-15-azaoctacyclo[10.5.2.12,8.02,11.03,7.04,11.05,9.013,17]icos-18-ene]-10',14',16'-trione
PubChem CID10716575
Molecular FormulaC22H21NO3S2
Molecular Weight411.55 g/mol
Exact Mass411.10
IUPAC Name(1'R,2'R,3'R,4'S,5'S,7'R,8'R,9'R,11'S,12'S,13'R,17'S)-15'-methylspiro[1,3-dithiolane-2,20'-15-azaoctacyclo[10.5.2.12,8.02,11.03,7.04,11.05,9.013,17]icos-18-ene]-10',14',16'-trione
SMILESCN1C(=O)[C@@H]2[C@H](C1=O)[C@@H]1C=C[C@H]2[C@]23[C@@H]4[C@H]5C[C@@H]6[C@@H](C(=O)[C@@]12[C@@H]64)[C@@H]5C31SCCS1
InChIInChI=1S/C22H21NO3S2/c1-23-18(25)12-9-2-3-10(13(12)19(23)26)21-16-8-6-7-11(17(24)20(9,21)15(7)16)14(8)22(21)27-4-5-28-22/h2-3,7-16H,4-6H2,1H3/t7-,8+,9+,10-,11-,12-,13+,14-,15+,16-,20+,21+/m1/s1
InChIKeyMFZTZQVKRKDONA-BSGUTYJRSA-N
XLogP1.91
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.55
LogP ≤ 51.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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

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Related Compounds

(1'R,2'R,3'R,4'S,5'S,7'R,8'R,9'R,11'S,12'S,13'R,17'S)-15'-methylspiro[1,3-dithiane-2,20'-15-azaoctacyclo[10.5.2.12,8.02,11.03,7.04,11.05,9.013,17]icos-18-ene]-10',14',16'-trione
CID 10526422
(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
(1S,2S,3S,4R,5R,7S,8R,9S,11R,12R,13R,15S)-octacyclo[10.3.2.12,8.02,11.03,7.04,11.05,9.013,15]octadec-16-ene-10,18-dione
CID 101237452
15-oxaoctacyclo[10.5.2.12,8.02,11.03,7.04,11.05,9.013,17]icos-18-ene-10,14,16,20-tetrone
CID 15921750
4-methylspiro[4-azatricyclo[5.2.1.02,6]dec-8-ene-10,1'-cyclopropane]-3,5-dione
CID 4534981
(2R,6S,8S,10S)-4-methyl-4-azatetracyclo[5.3.1.02,6.08,10]undecane-3,5-dione;(2S,6R,8R,10S)-4-methyl-4-azatetracyclo[5.3.1.02,6.08,10]undecane-3,5-dione
CID 160896047
(1'R,2'S,3'R,4'S,5'S,7'R,8'R,9'R,11'R,12'S)-5,5-dimethyl-15'-phenylspiro[1,3-dioxane-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 10600945
(7S)-4-methyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 134858401
(1R,2S,6S,7R)-4-methyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 98104406
(1S,3R,4S,6S,7R,8S,9S,10R,13S,16R)-octacyclo[8.6.0.01,6.03,9.04,8.06,13.07,11.012,16]hexadec-14-ene-2,5-dione
CID 98556936
(2R,6S)-4-methyl-4-azatetracyclo[5.4.2.02,6.08,11]trideca-9,12-diene-3,5-dione
CID 101119628
ethane;4-methyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione;tritiomethane
CID 91005858

Frequently Asked Questions

What is the IUPAC name of (1'R,2'R,3'R,4'S,5'S,7'R,8'R,9'R,11'S,12'S,13'R,17'S)-15'-methylspiro[1,3-dithiolane-2,20'-15-azaoctacyclo[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'R,2'R,3'R,4'S,5'S,7'R,8'R,9'R,11'S,12'S,13'R,17'S)-15'-methylspiro[1,3-dithiolane-2,20'-15-azaoctacyclo[10.5.2.12,8.02,11.03,7.04,11.05,9.013,17]icos-18-ene]-10',14',16'-trione (CID 10716575) is (1'R,2'R,3'R,4'S,5'S,7'R,8'R,9'R,11'S,12'S,13'R,17'S)-15'-methylspiro[1,3-dithiolane-2,20'-15-azaoctacyclo[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'R,2'R,3'R,4'S,5'S,7'R,8'R,9'R,11'S,12'S,13'R,17'S)-15'-methylspiro[1,3-dithiolane-2,20'-15-azaoctacyclo[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'R,2'R,3'R,4'S,5'S,7'R,8'R,9'R,11'S,12'S,13'R,17'S)-15'-methylspiro[1,3-dithiolane-2,20'-15-azaoctacyclo[10.5.2.12,8.02,11.03,7.04,11.05,9.013,17]icos-18-ene]-10',14',16'-trione is CN1C(=O)[C@@H]2[C@H](C1=O)[C@@H]1C=C[C@H]2[C@]23[C@@H]4[C@H]5C[C@@H]6[C@@H](C(=O)[C@@]12[C@@H]64)[C@@H]5C31SCCS1.
What is the InChIKey of (1'R,2'R,3'R,4'S,5'S,7'R,8'R,9'R,11'S,12'S,13'R,17'S)-15'-methylspiro[1,3-dithiolane-2,20'-15-azaoctacyclo[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 MFZTZQVKRKDONA-BSGUTYJRSA-N. The full InChI is InChI=1S/C22H21NO3S2/c1-23-18(25)12-9-2-3-10(13(12)19(23)26)21-16-8-6-7-11(17(24)20(9,21)15(7)16)14(8)22(21)27-4-5-28-22/h2-3,7-16H,4-6H2,1H3/t7-,8+,9+,10-,11-,12-,13+,14-,15+,16-,20+,21+/m1/s1.
What are the key properties of (1'R,2'R,3'R,4'S,5'S,7'R,8'R,9'R,11'S,12'S,13'R,17'S)-15'-methylspiro[1,3-dithiolane-2,20'-15-azaoctacyclo[10.5.2.12,8.02,11.03,7.04,11.05,9.013,17]icos-18-ene]-10',14',16'-trione?
(1'R,2'R,3'R,4'S,5'S,7'R,8'R,9'R,11'S,12'S,13'R,17'S)-15'-methylspiro[1,3-dithiolane-2,20'-15-azaoctacyclo[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 411.55 g/mol, XLogP of 1.91, 0 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1'R,2'R,3'R,4'S,5'S,7'R,8'R,9'R,11'S,12'S,13'R,17'S)-15'-methylspiro[1,3-dithiolane-2,20'-15-azaoctacyclo[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 10716575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).