ethyl 4-methyl-2-[4-(3,7,12-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoylamino]-1,3-thiazole-5-carboxylate

C31H48N2O6S — CID 78149797

IUPACethyl 4-methyl-2-[4-(3,7,12-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoylamino]-1,3-thiazole-5-carboxylate
SMILESCCOC(=O)c1sc(NC(=O)CCC(C)C2CCC3C4C(O)CC5CC(O)CCC5(C)C4CC(O)C23C)nc1C
InChIInChI=1S/C31H48N2O6S/c1-6-39-28(38)27-17(3)32-29(40-27)33-25(37)10-7-16(2)20-8-9-21-26-22(15-24(36)31(20,21)5)30(4)12-11-19(34)13-18(30)14-23(26)35/h16,18-24,26,34-36H,6-15H2,1-5H3,(H,32,33,37)
InChIKeyIWZLTRMMIRXTPE-UHFFFAOYSA-N
MW576.80 g/mol
LogP4.94
Rot. Bonds7

About ethyl 4-methyl-2-[4-(3,7,12-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoylamino]-1,3-thiazole-5-carboxylate

ethyl 4-methyl-2-[4-(3,7,12-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoylamino]-1,3-thiazole-5-carboxylate (PubChem CID 78149797) has the molecular formula C31H48N2O6S and a molecular weight of 576.80 g/mol. Its IUPAC name is ethyl 4-methyl-2-[4-(3,7,12-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoylamino]-1,3-thiazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 4-methyl-2-[4-(3,7,12-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoylamino]-1,3-thiazole-5-carboxylate
PubChem CID78149797
Molecular FormulaC31H48N2O6S
Molecular Weight576.80 g/mol
Exact Mass576.32
IUPAC Nameethyl 4-methyl-2-[4-(3,7,12-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoylamino]-1,3-thiazole-5-carboxylate
SMILESCCOC(=O)c1sc(NC(=O)CCC(C)C2CCC3C4C(O)CC5CC(O)CCC5(C)C4CC(O)C23C)nc1C
InChIInChI=1S/C31H48N2O6S/c1-6-39-28(38)27-17(3)32-29(40-27)33-25(37)10-7-16(2)20-8-9-21-26-22(15-24(36)31(20,21)5)30(4)12-11-19(34)13-18(30)14-23(26)35/h16,18-24,26,34-36H,6-15H2,1-5H3,(H,32,33,37)
InChIKeyIWZLTRMMIRXTPE-UHFFFAOYSA-N
XLogP4.94
TPSA128.98 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500576.80
LogP ≤ 54.94
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze ethyl 4-methyl-2-[4-(3,7,12-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoylamino]-1,3-thiazole-5-carboxylate with MolForge

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Related Compounds

ethyl 4-[[(4R)-4-[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-3,7,12-trihydroxy-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]benzoate
CID 155562980
(4R)-N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]-4-[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-3,7,12-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanamide
CID 71692140
(4R)-4-[(3R,5S,7S,8R,9S,10S,13R,14S,17R)-3,7-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]-N-(4,5-dimethyl-1,3-thiazol-2-yl)pentanamide
CID 52994341
ethyl (6R)-6-[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-3,7,12-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]heptanoate
CID 10322223
(4R)-N-ethyl-4-[(3R,10S,12S,13R,17R)-3,7,12-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanamide
CID 162064203
ethyl 4-[4-(3,7,12-trihydroxy-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]piperazine-1-carboxylate
CID 78149630
ethyl (5R)-5-[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-3,7,12-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]hexanoate
CID 176548849
methyl (4R)-4-[(3S,5R,7S,8R,9S,10S,12S,13R,14S,17R)-3,7,12-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate
CID 134727149
methyl (4R)-4-[(3R,7R,10S,12S,13R,17R)-3,7,12-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate
CID 56605386
methyl (4R)-4-[(3R,5S,7S,8S)-3,7,12-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate
CID 162051373
methyl (4R)-4-[(3R,5S,7R,9S,10S,12S,13R,14S,17R)-3,7,12-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate
CID 138550396
4-[[(4R)-4-[(3R,7R,10S,12S,13R,17R)-3,7,12-trihydroxy-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]benzamide
CID 155941577

Frequently Asked Questions

What is the IUPAC name of ethyl 4-methyl-2-[4-(3,7,12-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoylamino]-1,3-thiazole-5-carboxylate?
The IUPAC name of ethyl 4-methyl-2-[4-(3,7,12-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoylamino]-1,3-thiazole-5-carboxylate (CID 78149797) is ethyl 4-methyl-2-[4-(3,7,12-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoylamino]-1,3-thiazole-5-carboxylate.
What is the SMILES notation for ethyl 4-methyl-2-[4-(3,7,12-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoylamino]-1,3-thiazole-5-carboxylate?
The canonical SMILES for ethyl 4-methyl-2-[4-(3,7,12-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoylamino]-1,3-thiazole-5-carboxylate is CCOC(=O)c1sc(NC(=O)CCC(C)C2CCC3C4C(O)CC5CC(O)CCC5(C)C4CC(O)C23C)nc1C.
What is the InChIKey of ethyl 4-methyl-2-[4-(3,7,12-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoylamino]-1,3-thiazole-5-carboxylate?
The InChIKey is IWZLTRMMIRXTPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H48N2O6S/c1-6-39-28(38)27-17(3)32-29(40-27)33-25(37)10-7-16(2)20-8-9-21-26-22(15-24(36)31(20,21)5)30(4)12-11-19(34)13-18(30)14-23(26)35/h16,18-24,26,34-36H,6-15H2,1-5H3,(H,32,33,37).
What are the key properties of ethyl 4-methyl-2-[4-(3,7,12-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoylamino]-1,3-thiazole-5-carboxylate?
ethyl 4-methyl-2-[4-(3,7,12-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoylamino]-1,3-thiazole-5-carboxylate has a molecular weight of 576.80 g/mol, XLogP of 4.94, 7 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-methyl-2-[4-(3,7,12-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoylamino]-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 78149797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).