methyl 2-[[(4R)-4-[(3R,5R,8R,9S,10S,12S,13R,14S,17R)-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]-5-(2-methylpropyl)-1,3-thiazole-4-carboxylate

C33H52N2O5S — CID 71692085

About methyl 2-[[(4R)-4-[(3R,5R,8R,9S,10S,12S,13R,14S,17R)-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]-5-(2-methylpropyl)-1,3-thiazole-4-carboxylate

methyl 2-[[(4R)-4-[(3R,5R,8R,9S,10S,12S,13R,14S,17R)-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]-5-(2-methylpropyl)-1,3-thiazole-4-carboxylate (PubChem CID 71692085) has the molecular formula C33H52N2O5S and a molecular weight of 588.86 g/mol. Its IUPAC name is methyl 2-[[(4R)-4-[(3R,5R,8R,9S,10S,12S,13R,14S,17R)-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]-5-(2-methylpropyl)-1,3-thiazole-4-carboxylate.

Molecular Properties

• Compound Name: methyl 2-[[(4R)-4-[(3R,5R,8R,9S,10S,12S,13R,14S,17R)-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]-5-(2-methylpropyl)-1,3-thiazole-4-carboxylate
• PubChem CID: 71692085
• Molecular Formula: C33H52N2O5S
• Molecular Weight: 588.86 g/mol
• Exact Mass: 588.36
• IUPAC Name: methyl 2-[[(4R)-4-[(3R,5R,8R,9S,10S,12S,13R,14S,17R)-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]-5-(2-methylpropyl)-1,3-thiazole-4-carboxylate
• SMILES: COC(=O)c1nc(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@]23C)sc1CC(C)C
• InChI: InChI=1S/C33H52N2O5S/c1-18(2)15-26-29(30(39)40-6)35-31(41-26)34-28(38)12-7-19(3)23-10-11-24-22-9-8-20-16-21(36)13-14-32(20,4)25(22)17-27(37)33(23,24)5/h18-25,27,36-37H,7-17H2,1-6H3,(H,34,35,38)/t19-,20-,21-,22+,23-,24+,25+,27+,32+,33-/m1/s1
• InChIKey: PBBLVNFNKBFGOK-MMBPSOFJSA-N
• XLogP: 6.47
• TPSA: 108.75 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	588.86
LogP ≤ 5	6.47
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[(4R)-4-[(3R,5R,8R,9S,10S,12S,13R,14S,17R)-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]-5-(2-methylpropyl)-1,3-thiazole-4-carboxylate?

The IUPAC name of methyl 2-[[(4R)-4-[(3R,5R,8R,9S,10S,12S,13R,14S,17R)-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]-5-(2-methylpropyl)-1,3-thiazole-4-carboxylate (CID 71692085) is methyl 2-[[(4R)-4-[(3R,5R,8R,9S,10S,12S,13R,14S,17R)-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]-5-(2-methylpropyl)-1,3-thiazole-4-carboxylate.

What is the SMILES notation for methyl 2-[[(4R)-4-[(3R,5R,8R,9S,10S,12S,13R,14S,17R)-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]-5-(2-methylpropyl)-1,3-thiazole-4-carboxylate?

The canonical SMILES for methyl 2-[[(4R)-4-[(3R,5R,8R,9S,10S,12S,13R,14S,17R)-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]-5-(2-methylpropyl)-1,3-thiazole-4-carboxylate is COC(=O)c1nc(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@]23C)sc1CC(C)C.

What is the InChIKey of methyl 2-[[(4R)-4-[(3R,5R,8R,9S,10S,12S,13R,14S,17R)-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]-5-(2-methylpropyl)-1,3-thiazole-4-carboxylate?

The InChIKey is PBBLVNFNKBFGOK-MMBPSOFJSA-N. The full InChI is InChI=1S/C33H52N2O5S/c1-18(2)15-26-29(30(39)40-6)35-31(41-26)34-28(38)12-7-19(3)23-10-11-24-22-9-8-20-16-21(36)13-14-32(20,4)25(22)17-27(37)33(23,24)5/h18-25,27,36-37H,7-17H2,1-6H3,(H,34,35,38)/t19-,20-,21-,22+,23-,24+,25+,27+,32+,33-/m1/s1.

What are the key properties of methyl 2-[[(4R)-4-[(3R,5R,8R,9S,10S,12S,13R,14S,17R)-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]-5-(2-methylpropyl)-1,3-thiazole-4-carboxylate?

methyl 2-[[(4R)-4-[(3R,5R,8R,9S,10S,12S,13R,14S,17R)-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]-5-(2-methylpropyl)-1,3-thiazole-4-carboxylate has a molecular weight of 588.86 g/mol, XLogP of 6.47, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[[(4R)-4-[(3R,5R,8R,9S,10S,12S,13R,14S,17R)-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]-5-(2-methylpropyl)-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 71692085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).