(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

C28H27N3O5 — CID 10600945

IUPAC(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
SMILESCC1(C)COC2(OC1)[C@@H]1[C@@H]3C[C@@H]4[C@H]1C(=O)[C@]15[C@@H]4[C@@H]3[C@]21[C@H]1C=C[C@@H]5n2c(=O)n(-c3ccccc3)c(=O)n21
InChIInChI=1S/C28H27N3O5/c1-25(2)11-35-28(36-12-25)19-15-10-14-18(19)22(32)26-16-8-9-17(27(26,28)21(15)20(14)26)31-24(34)29(23(33)30(16)31)13-6-4-3-5-7-13/h3-9,14-21H,10-12H2,1-2H3/t14-,15+,16+,17-,18-,19-,20+,21-,26+,27+/m1/s1
InChIKeyHPJPIJZFKJQILC-FUKMLEPCSA-N
MW485.54 g/mol
LogP1.93
Rot. Bonds1

About (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

(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 (PubChem CID 10600945) has the molecular formula C28H27N3O5 and a molecular weight of 485.54 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID10600945
Molecular FormulaC28H27N3O5
Molecular Weight485.54 g/mol
Exact Mass485.20
IUPAC Name(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
SMILESCC1(C)COC2(OC1)[C@@H]1[C@@H]3C[C@@H]4[C@H]1C(=O)[C@]15[C@@H]4[C@@H]3[C@]21[C@H]1C=C[C@@H]5n2c(=O)n(-c3ccccc3)c(=O)n21
InChIInChI=1S/C28H27N3O5/c1-25(2)11-35-28(36-12-25)19-15-10-14-18(19)22(32)26-16-8-9-17(27(26,28)21(15)20(14)26)31-24(34)29(23(33)30(16)31)13-6-4-3-5-7-13/h3-9,14-21H,10-12H2,1-2H3/t14-,15+,16+,17-,18-,19-,20+,21-,26+,27+/m1/s1
InChIKeyHPJPIJZFKJQILC-FUKMLEPCSA-N
XLogP1.93
TPSA84.46 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds1
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.54
LogP ≤ 51.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (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 with MolForge

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

Launch Full Analysis

Related Compounds

(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,7S,8R,11R)-8,9,10,11-tetramethyl-4-phenyl-2,4,6-triazatetracyclo[5.4.2.02,6.08,11]trideca-9,12-diene-3,5-dione
CID 98163682
(1S,2S,3R,4R,5R,6R,7S,13R,14S,15S)-10,18-diphenyl-8,10,12,16,18,20-hexazanonacyclo[13.5.2.02,7.02,14.03,6.04,14.05,13.08,12.016,20]docos-21-ene-9,11,17,19-tetrone
CID 119079357
5-phenyl-3,5,7-triazapentacyclo[6.4.0.02,10.03,7.09,11]dodecane-4,6-dione
CID 12753485
(1R,2R,10R,11R)-6-phenyl-4,6,8-triazahexacyclo[7.4.0.02,13.03,11.04,8.010,12]tridecane-5,7-dione
CID 100895798
(1S,7S,8S,11S)-8,9,10-trimethyl-4-phenyl-2,4,6-triazatetracyclo[5.4.2.02,6.08,11]trideca-9,12-diene-3,5-dione
CID 98557215
(1S,7S,8S,11R)-8,9,10-trimethyl-4-phenyl-2,4,6-triazatetracyclo[5.4.2.02,6.08,11]trideca-9,12-diene-3,5-dione
CID 98557212
(1R,10S)-10-methyl-11-methylidene-4-phenyl-10-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,4,6-triazatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione
CID 138968894
(1S,2S,8R,10S,11S,12S)-11,12-dimethyl-5-phenyl-3,5,7-triazapentacyclo[6.4.0.02,11.03,7.010,12]dodecane-4,6-dione
CID 98557329
(1S,2S,8S,10R,11S,12S)-10-methyl-5-phenyl-3,5,7-triazapentacyclo[6.4.0.02,11.03,7.010,12]dodecane-4,6-dione
CID 98557315
(1S,2S,8R,10S,11S,12S)-10-methyl-5-phenyl-3,5,7-triazapentacyclo[6.4.0.02,11.03,7.010,12]dodecane-4,6-dione
CID 98557314
(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

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC1(C)COC2(OC1)[C@@H]1[C@@H]3C[C@@H]4[C@H]1C(=O)[C@]15[C@@H]4[C@@H]3[C@]21[C@H]1C=C[C@@H]5n2c(=O)n(-c3ccccc3)c(=O)n21.
What is the InChIKey of (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?
The InChIKey is HPJPIJZFKJQILC-FUKMLEPCSA-N. The full InChI is InChI=1S/C28H27N3O5/c1-25(2)11-35-28(36-12-25)19-15-10-14-18(19)22(32)26-16-8-9-17(27(26,28)21(15)20(14)26)31-24(34)29(23(33)30(16)31)13-6-4-3-5-7-13/h3-9,14-21H,10-12H2,1-2H3/t14-,15+,16+,17-,18-,19-,20+,21-,26+,27+/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 485.54 g/mol, XLogP of 1.93, 1 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 10600945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).