ethyl 2-[2-[[(4R)-4-[(3R,5S,8R,9R,10S,12S,13R,14R,17S)-3,12-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]-1,3-thiazol-4-yl]acetate

C31H48N2O5S — CID 162981747

About ethyl 2-[2-[[(4R)-4-[(3R,5S,8R,9R,10S,12S,13R,14R,17S)-3,12-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]-1,3-thiazol-4-yl]acetate

ethyl 2-[2-[[(4R)-4-[(3R,5S,8R,9R,10S,12S,13R,14R,17S)-3,12-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]-1,3-thiazol-4-yl]acetate (PubChem CID 162981747) has the molecular formula C31H48N2O5S and a molecular weight of 560.80 g/mol. Its IUPAC name is ethyl 2-[2-[[(4R)-4-[(3R,5S,8R,9R,10S,12S,13R,14R,17S)-3,12-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]-1,3-thiazol-4-yl]acetate.

Molecular Properties

• Compound Name: ethyl 2-[2-[[(4R)-4-[(3R,5S,8R,9R,10S,12S,13R,14R,17S)-3,12-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]-1,3-thiazol-4-yl]acetate
• PubChem CID: 162981747
• Molecular Formula: C31H48N2O5S
• Molecular Weight: 560.80 g/mol
• Exact Mass: 560.33
• IUPAC Name: ethyl 2-[2-[[(4R)-4-[(3R,5S,8R,9R,10S,12S,13R,14R,17S)-3,12-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]-1,3-thiazol-4-yl]acetate
• SMILES: CCOC(=O)Cc1csc(NC(=O)CC[C@@H](C)[C@@H]2CC[C@@H]3[C@@H]4CC[C@H]5C[C@H](O)CC[C@]5(C)[C@@H]4C[C@H](O)[C@@]32C)n1
• InChI: InChI=1S/C31H48N2O5S/c1-5-38-28(37)15-20-17-39-29(32-20)33-27(36)11-6-18(2)23-9-10-24-22-8-7-19-14-21(34)12-13-30(19,3)25(22)16-26(35)31(23,24)4/h17-19,21-26,34-35H,5-16H2,1-4H3,(H,32,33,36)/t18-,19+,21-,22+,23+,24-,25-,26+,30+,31-/m1/s1
• InChIKey: WBTLPPUSNCDUMK-GDJVDTQBSA-N
• XLogP: 5.59
• TPSA: 108.75 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	560.80
LogP ≤ 5	5.59
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-[[(4R)-4-[(3R,5S,8R,9R,10S,12S,13R,14R,17S)-3,12-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]-1,3-thiazol-4-yl]acetate?

The IUPAC name of ethyl 2-[2-[[(4R)-4-[(3R,5S,8R,9R,10S,12S,13R,14R,17S)-3,12-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]-1,3-thiazol-4-yl]acetate (CID 162981747) is ethyl 2-[2-[[(4R)-4-[(3R,5S,8R,9R,10S,12S,13R,14R,17S)-3,12-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]-1,3-thiazol-4-yl]acetate.

What is the SMILES notation for ethyl 2-[2-[[(4R)-4-[(3R,5S,8R,9R,10S,12S,13R,14R,17S)-3,12-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]-1,3-thiazol-4-yl]acetate?

The canonical SMILES for ethyl 2-[2-[[(4R)-4-[(3R,5S,8R,9R,10S,12S,13R,14R,17S)-3,12-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]-1,3-thiazol-4-yl]acetate is CCOC(=O)Cc1csc(NC(=O)CC[C@@H](C)[C@@H]2CC[C@@H]3[C@@H]4CC[C@H]5C[C@H](O)CC[C@]5(C)[C@@H]4C[C@H](O)[C@@]32C)n1.

What is the InChIKey of ethyl 2-[2-[[(4R)-4-[(3R,5S,8R,9R,10S,12S,13R,14R,17S)-3,12-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]-1,3-thiazol-4-yl]acetate?

The InChIKey is WBTLPPUSNCDUMK-GDJVDTQBSA-N. The full InChI is InChI=1S/C31H48N2O5S/c1-5-38-28(37)15-20-17-39-29(32-20)33-27(36)11-6-18(2)23-9-10-24-22-8-7-19-14-21(34)12-13-30(19,3)25(22)16-26(35)31(23,24)4/h17-19,21-26,34-35H,5-16H2,1-4H3,(H,32,33,36)/t18-,19+,21-,22+,23+,24-,25-,26+,30+,31-/m1/s1.

What are the key properties of ethyl 2-[2-[[(4R)-4-[(3R,5S,8R,9R,10S,12S,13R,14R,17S)-3,12-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]-1,3-thiazol-4-yl]acetate?

ethyl 2-[2-[[(4R)-4-[(3R,5S,8R,9R,10S,12S,13R,14R,17S)-3,12-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]-1,3-thiazol-4-yl]acetate has a molecular weight of 560.80 g/mol, XLogP of 5.59, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[2-[[(4R)-4-[(3R,5S,8R,9R,10S,12S,13R,14R,17S)-3,12-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]-1,3-thiazol-4-yl]acetate is sourced from PubChem (CID 162981747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).