3-[2-[(1R,2R,3R,5S,6S,7S,10R,11S,14R,16R)-14-hydroxy-7,14-dimethyl-6-pentacyclo[8.8.0.02,7.03,5.011,16]octadecanyl]-3-oxoprop-2-enyl]-1,3-thiazolidine-2,4-dione

C26H35NO4S — CID 153333803

IUPAC3-[2-[(1R,2R,3R,5S,6S,7S,10R,11S,14R,16R)-14-hydroxy-7,14-dimethyl-6-pentacyclo[8.8.0.02,7.03,5.011,16]octadecanyl]-3-oxoprop-2-enyl]-1,3-thiazolidine-2,4-dione
SMILESC[C@@]1(O)CC[C@H]2[C@H](CC[C@@H]3[C@@H]2CC[C@@]2(C)[C@H]3[C@@H]3C[C@@H]3[C@@H]2C(=C=O)CN2C(=O)CSC2=O)C1
InChIInChI=1S/C26H35NO4S/c1-25(31)7-5-16-14(10-25)3-4-18-17(16)6-8-26(2)22(19-9-20(19)23(18)26)15(12-28)11-27-21(29)13-32-24(27)30/h14,16-20,22-23,31H,3-11,13H2,1-2H3/t14-,16+,17-,18-,19+,20-,22+,23-,25-,26-/m1/s1
InChIKeyGQWFSNVSZBJEPY-GWDXBDGBSA-N
MW457.64 g/mol
LogP4.32
Rot. Bonds3

About 3-[2-[(1R,2R,3R,5S,6S,7S,10R,11S,14R,16R)-14-hydroxy-7,14-dimethyl-6-pentacyclo[8.8.0.02,7.03,5.011,16]octadecanyl]-3-oxoprop-2-enyl]-1,3-thiazolidine-2,4-dione

3-[2-[(1R,2R,3R,5S,6S,7S,10R,11S,14R,16R)-14-hydroxy-7,14-dimethyl-6-pentacyclo[8.8.0.02,7.03,5.011,16]octadecanyl]-3-oxoprop-2-enyl]-1,3-thiazolidine-2,4-dione (PubChem CID 153333803) has the molecular formula C26H35NO4S and a molecular weight of 457.64 g/mol. Its IUPAC name is 3-[2-[(1R,2R,3R,5S,6S,7S,10R,11S,14R,16R)-14-hydroxy-7,14-dimethyl-6-pentacyclo[8.8.0.02,7.03,5.011,16]octadecanyl]-3-oxoprop-2-enyl]-1,3-thiazolidine-2,4-dione.

Molecular Properties

Compound Name3-[2-[(1R,2R,3R,5S,6S,7S,10R,11S,14R,16R)-14-hydroxy-7,14-dimethyl-6-pentacyclo[8.8.0.02,7.03,5.011,16]octadecanyl]-3-oxoprop-2-enyl]-1,3-thiazolidine-2,4-dione
PubChem CID153333803
Molecular FormulaC26H35NO4S
Molecular Weight457.64 g/mol
Exact Mass457.23
IUPAC Name3-[2-[(1R,2R,3R,5S,6S,7S,10R,11S,14R,16R)-14-hydroxy-7,14-dimethyl-6-pentacyclo[8.8.0.02,7.03,5.011,16]octadecanyl]-3-oxoprop-2-enyl]-1,3-thiazolidine-2,4-dione
SMILESC[C@@]1(O)CC[C@H]2[C@H](CC[C@@H]3[C@@H]2CC[C@@]2(C)[C@H]3[C@@H]3C[C@@H]3[C@@H]2C(=C=O)CN2C(=O)CSC2=O)C1
InChIInChI=1S/C26H35NO4S/c1-25(31)7-5-16-14(10-25)3-4-18-17(16)6-8-26(2)22(19-9-20(19)23(18)26)15(12-28)11-27-21(29)13-32-24(27)30/h14,16-20,22-23,31H,3-11,13H2,1-2H3/t14-,16+,17-,18-,19+,20-,22+,23-,25-,26-/m1/s1
InChIKeyGQWFSNVSZBJEPY-GWDXBDGBSA-N
XLogP4.32
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.64
LogP ≤ 54.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 3-[2-[(1R,2R,3R,5S,6S,7S,10R,11S,14R,16R)-14-hydroxy-7,14-dimethyl-6-pentacyclo[8.8.0.02,7.03,5.011,16]octadecanyl]-3-oxoprop-2-enyl]-1,3-thiazolidine-2,4-dione with MolForge

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Related Compounds

2-bromo-1-[(1R,2R,3R,5S,6S,7S,10R,14R)-14-hydroxy-7,14-dimethyl-6-pentacyclo[8.8.0.02,7.03,5.011,16]octadecanyl]ethanone
CID 147264885
1-[2-[(3R,7S,8S,9S,12R,13S,16R)-16-hydroxy-9,16-dimethyl-8-pentacyclo[10.8.0.02,9.03,7.013,18]icosanyl]-3-oxoprop-2-enyl]-3-methylpyrazole-4-carbonitrile
CID 175722949
2-(4-ethylpyrazol-1-yl)-1-[(1R,2R,3R,5S,6S,7S,10R,11S,14R,16R)-14-hydroxy-7,14-dimethyl-6-pentacyclo[8.8.0.02,7.03,5.011,16]octadecanyl]ethanone
CID 156680580
2-(4-chloropyrazol-1-yl)-1-[(1R,2R,3R,5S,6S,7S,10R,11S,14R,16R)-14-hydroxy-7,14-dimethyl-6-pentacyclo[8.8.0.02,7.03,5.011,16]octadecanyl]ethanone
CID 139408249
1-[2-[(1R,2R,3R,5S,6S,7S,10R,11S,14R,16R)-14-hydroxy-7,14-dimethyl-6-pentacyclo[8.8.0.02,7.03,5.011,16]octadecanyl]-2-oxoethyl]-3-methylpyrazole-4-carbonitrile
CID 155385044
3-cyclopropyl-1-[2-[(1R,2R,3R,5S,6S,7S,10R,11S,14R,16R)-14-hydroxy-7,14-dimethyl-6-pentacyclo[8.8.0.02,7.03,5.011,16]octadecanyl]-2-oxoethyl]pyrazole-4-carbonitrile
CID 139407734
1-[2-[(3R,5R,8R,9R,10S,13S,14S,15R,17S)-15-ethyl-3-hydroxy-3,13-dimethyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-3-oxoprop-2-enyl]pyrazole-4-carbonitrile
CID 153333810
1-[(1R,2R,3R,5S,6S,7S,10R,11S,14R,16R)-14-hydroxy-7,14-dimethyl-6-pentacyclo[8.8.0.02,7.03,5.011,16]octadecanyl]-2-(5-methoxybenzotriazol-1-yl)ethanone
CID 153333755
1-[(1R,2R,3R,5S,6S,7S,10R,11S,14R,16R)-14-hydroxy-7,14-dimethyl-6-pentacyclo[8.8.0.02,7.03,5.011,16]octadecanyl]-2-(4-methylpyrazol-1-yl)ethanone;1-[2-[(3R,5R,8R,9R,10S,13S,14S,15R,17S)-3-hydroxy-3,13,15-trimethyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl]pyrazole-4-carbonitrile
CID 167539581
1-[(1R,2S,5R,7S,10R,11S,13S,14S)-5-hydroxy-5,14-dimethyl-13-tetracyclo[8.6.0.02,7.011,14]hexadecanyl]ethanone
CID 155668586
1-[(3R,5R,8R,9R,10S,13S,14S,17S)-3-hydroxy-3-methyl-1,2,4,5,6,7,8,9,10,11,12,13,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-17-yl]ethanone
CID 71554285
1-[(3R,5R,8R,9R,10S,13S,14S,15S,17S)-15-cyclopropyl-3-hydroxy-3,13-dimethyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-(triazol-1-yl)ethanone
CID 139408281

Frequently Asked Questions

What is the IUPAC name of 3-[2-[(1R,2R,3R,5S,6S,7S,10R,11S,14R,16R)-14-hydroxy-7,14-dimethyl-6-pentacyclo[8.8.0.02,7.03,5.011,16]octadecanyl]-3-oxoprop-2-enyl]-1,3-thiazolidine-2,4-dione?
The IUPAC name of 3-[2-[(1R,2R,3R,5S,6S,7S,10R,11S,14R,16R)-14-hydroxy-7,14-dimethyl-6-pentacyclo[8.8.0.02,7.03,5.011,16]octadecanyl]-3-oxoprop-2-enyl]-1,3-thiazolidine-2,4-dione (CID 153333803) is 3-[2-[(1R,2R,3R,5S,6S,7S,10R,11S,14R,16R)-14-hydroxy-7,14-dimethyl-6-pentacyclo[8.8.0.02,7.03,5.011,16]octadecanyl]-3-oxoprop-2-enyl]-1,3-thiazolidine-2,4-dione.
What is the SMILES notation for 3-[2-[(1R,2R,3R,5S,6S,7S,10R,11S,14R,16R)-14-hydroxy-7,14-dimethyl-6-pentacyclo[8.8.0.02,7.03,5.011,16]octadecanyl]-3-oxoprop-2-enyl]-1,3-thiazolidine-2,4-dione?
The canonical SMILES for 3-[2-[(1R,2R,3R,5S,6S,7S,10R,11S,14R,16R)-14-hydroxy-7,14-dimethyl-6-pentacyclo[8.8.0.02,7.03,5.011,16]octadecanyl]-3-oxoprop-2-enyl]-1,3-thiazolidine-2,4-dione is C[C@@]1(O)CC[C@H]2[C@H](CC[C@@H]3[C@@H]2CC[C@@]2(C)[C@H]3[C@@H]3C[C@@H]3[C@@H]2C(=C=O)CN2C(=O)CSC2=O)C1.
What is the InChIKey of 3-[2-[(1R,2R,3R,5S,6S,7S,10R,11S,14R,16R)-14-hydroxy-7,14-dimethyl-6-pentacyclo[8.8.0.02,7.03,5.011,16]octadecanyl]-3-oxoprop-2-enyl]-1,3-thiazolidine-2,4-dione?
The InChIKey is GQWFSNVSZBJEPY-GWDXBDGBSA-N. The full InChI is InChI=1S/C26H35NO4S/c1-25(31)7-5-16-14(10-25)3-4-18-17(16)6-8-26(2)22(19-9-20(19)23(18)26)15(12-28)11-27-21(29)13-32-24(27)30/h14,16-20,22-23,31H,3-11,13H2,1-2H3/t14-,16+,17-,18-,19+,20-,22+,23-,25-,26-/m1/s1.
What are the key properties of 3-[2-[(1R,2R,3R,5S,6S,7S,10R,11S,14R,16R)-14-hydroxy-7,14-dimethyl-6-pentacyclo[8.8.0.02,7.03,5.011,16]octadecanyl]-3-oxoprop-2-enyl]-1,3-thiazolidine-2,4-dione?
3-[2-[(1R,2R,3R,5S,6S,7S,10R,11S,14R,16R)-14-hydroxy-7,14-dimethyl-6-pentacyclo[8.8.0.02,7.03,5.011,16]octadecanyl]-3-oxoprop-2-enyl]-1,3-thiazolidine-2,4-dione has a molecular weight of 457.64 g/mol, XLogP of 4.32, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[(1R,2R,3R,5S,6S,7S,10R,11S,14R,16R)-14-hydroxy-7,14-dimethyl-6-pentacyclo[8.8.0.02,7.03,5.011,16]octadecanyl]-3-oxoprop-2-enyl]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 153333803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).