(1R,2S,9S,10R,11R,12S,16R)-9-(4-hydroxyphenyl)-14-phenyl-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-ene-6,13,15-trione

C25H20N2O4S2 — CID 99729471

IUPAC(1R,2S,9S,10R,11R,12S,16R)-9-(4-hydroxyphenyl)-14-phenyl-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-ene-6,13,15-trione
SMILESO=C1[C@H]2[C@H]3C[C@@H]([C@@H]4Sc5[nH]c(=O)sc5[C@H](c5ccc(O)cc5)[C@@H]34)[C@@H]2C(=O)N1c1ccccc1
InChIInChI=1S/C25H20N2O4S2/c28-13-8-6-11(7-9-13)16-17-14-10-15(20(17)32-22-21(16)33-25(31)26-22)19-18(14)23(29)27(24(19)30)12-4-2-1-3-5-12/h1-9,14-20,28H,10H2,(H,26,31)/t14-,15+,16+,17+,18-,19-,20-/m0/s1
InChIKeyROBUBRPOHAZESY-YQXKYMSPSA-N
MW476.58 g/mol
LogP3.82
Rot. Bonds2

About (1R,2S,9S,10R,11R,12S,16R)-9-(4-hydroxyphenyl)-14-phenyl-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-ene-6,13,15-trione

(1R,2S,9S,10R,11R,12S,16R)-9-(4-hydroxyphenyl)-14-phenyl-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-ene-6,13,15-trione (PubChem CID 99729471) has the molecular formula C25H20N2O4S2 and a molecular weight of 476.58 g/mol. Its IUPAC name is (1R,2S,9S,10R,11R,12S,16R)-9-(4-hydroxyphenyl)-14-phenyl-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-ene-6,13,15-trione.

Molecular Properties

Compound Name(1R,2S,9S,10R,11R,12S,16R)-9-(4-hydroxyphenyl)-14-phenyl-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-ene-6,13,15-trione
PubChem CID99729471
Molecular FormulaC25H20N2O4S2
Molecular Weight476.58 g/mol
Exact Mass476.09
IUPAC Name(1R,2S,9S,10R,11R,12S,16R)-9-(4-hydroxyphenyl)-14-phenyl-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-ene-6,13,15-trione
SMILESO=C1[C@H]2[C@H]3C[C@@H]([C@@H]4Sc5[nH]c(=O)sc5[C@H](c5ccc(O)cc5)[C@@H]34)[C@@H]2C(=O)N1c1ccccc1
InChIInChI=1S/C25H20N2O4S2/c28-13-8-6-11(7-9-13)16-17-14-10-15(20(17)32-22-21(16)33-25(31)26-22)19-18(14)23(29)27(24(19)30)12-4-2-1-3-5-12/h1-9,14-20,28H,10H2,(H,26,31)/t14-,15+,16+,17+,18-,19-,20-/m0/s1
InChIKeyROBUBRPOHAZESY-YQXKYMSPSA-N
XLogP3.82
TPSA90.47 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.58
LogP ≤ 53.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiaz_ene_E(8)', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze (1R,2S,9S,10R,11R,12S,16R)-9-(4-hydroxyphenyl)-14-phenyl-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-ene-6,13,15-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

(1R,2R,9R,10R,11S,12R,16R)-9-(4-hydroxyphenyl)-14-phenyl-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-ene-6,13,15-trione
CID 99984262
(1R,11S)-9,14-diphenyl-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-ene-6,13,15-trione
CID 43849568
(1R,2S,9R,10S,11R,12S,16R)-14-(4-fluorophenyl)-9-(4-hydroxyphenyl)-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-ene-6,13,15-trione
CID 99729421
(1R,2R,9R,10R,11S,12S,16S)-14-(4-chlorophenyl)-9-(4-hydroxyphenyl)-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-ene-6,13,15-trione
CID 124720309
(1R,2R,9S,10R,11S,12S,16S)-9-(4-hydroxyphenyl)-14-(4-methylphenyl)-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-ene-6,13,15-trione
CID 124816496
(1R,2S,9R,10R,11R,12R,16S)-9-(4-hydroxyphenyl)-14-[3-(trifluoromethyl)phenyl]-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-ene-6,13,15-trione
CID 98308463
(1S,2R,9R,10S,11R,12S,16R)-9-(4-hydroxyphenyl)-14-(4-methoxyphenyl)-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-ene-6,13,15-trione
CID 51707198
(1S,2R,9R,10R,11S,12S,16S)-9-(4-methoxyphenyl)-14-phenyl-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-ene-6,13,15-trione
CID 124711793
(10S)-9-[4-(dimethylamino)phenyl]-14-phenyl-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-ene-6,13,15-trione
CID 43842136
(1R,11S)-14-(4-methylphenyl)-9-(4-phenylphenyl)-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-ene-6,13,15-trione
CID 176535659
(1R,11S)-9-[4-(diethylamino)phenyl]-14-phenyl-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-ene-6,13,15-trione
CID 43849616
(1R,2S,9R,10R,11R,12R,16S)-9,14-bis(4-methylphenyl)-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-ene-6,13,15-trione
CID 98062919

Frequently Asked Questions

What is the IUPAC name of (1R,2S,9S,10R,11R,12S,16R)-9-(4-hydroxyphenyl)-14-phenyl-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-ene-6,13,15-trione?
The IUPAC name of (1R,2S,9S,10R,11R,12S,16R)-9-(4-hydroxyphenyl)-14-phenyl-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-ene-6,13,15-trione (CID 99729471) is (1R,2S,9S,10R,11R,12S,16R)-9-(4-hydroxyphenyl)-14-phenyl-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-ene-6,13,15-trione.
What is the SMILES notation for (1R,2S,9S,10R,11R,12S,16R)-9-(4-hydroxyphenyl)-14-phenyl-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-ene-6,13,15-trione?
The canonical SMILES for (1R,2S,9S,10R,11R,12S,16R)-9-(4-hydroxyphenyl)-14-phenyl-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-ene-6,13,15-trione is O=C1[C@H]2[C@H]3C[C@@H]([C@@H]4Sc5[nH]c(=O)sc5[C@H](c5ccc(O)cc5)[C@@H]34)[C@@H]2C(=O)N1c1ccccc1.
What is the InChIKey of (1R,2S,9S,10R,11R,12S,16R)-9-(4-hydroxyphenyl)-14-phenyl-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-ene-6,13,15-trione?
The InChIKey is ROBUBRPOHAZESY-YQXKYMSPSA-N. The full InChI is InChI=1S/C25H20N2O4S2/c28-13-8-6-11(7-9-13)16-17-14-10-15(20(17)32-22-21(16)33-25(31)26-22)19-18(14)23(29)27(24(19)30)12-4-2-1-3-5-12/h1-9,14-20,28H,10H2,(H,26,31)/t14-,15+,16+,17+,18-,19-,20-/m0/s1.
What are the key properties of (1R,2S,9S,10R,11R,12S,16R)-9-(4-hydroxyphenyl)-14-phenyl-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-ene-6,13,15-trione?
(1R,2S,9S,10R,11R,12S,16R)-9-(4-hydroxyphenyl)-14-phenyl-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-ene-6,13,15-trione has a molecular weight of 476.58 g/mol, XLogP of 3.82, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,9S,10R,11R,12S,16R)-9-(4-hydroxyphenyl)-14-phenyl-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-ene-6,13,15-trione is sourced from PubChem (CID 99729471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).