methyl 2-[4-(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)pentanoylamino]-5-(2-methylpropyl)-1,3-thiazole-4-carboxylate

C33H52N2O5S — CID 78149675

IUPACmethyl 2-[4-(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)pentanoylamino]-5-(2-methylpropyl)-1,3-thiazole-4-carboxylate
SMILESCOC(=O)c1nc(NC(=O)CCC(C)C2CCC3C4CCC5CC(O)CCC5(C)C4CC(O)C23C)sc1CC(C)C
InChIInChI=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)
InChIKeyPBBLVNFNKBFGOK-UHFFFAOYSA-N
MW588.86 g/mol
LogP6.47
Rot. Bonds8

About methyl 2-[4-(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)pentanoylamino]-5-(2-methylpropyl)-1,3-thiazole-4-carboxylate

methyl 2-[4-(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)pentanoylamino]-5-(2-methylpropyl)-1,3-thiazole-4-carboxylate (PubChem CID 78149675) has the molecular formula C33H52N2O5S and a molecular weight of 588.86 g/mol. Its IUPAC name is methyl 2-[4-(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)pentanoylamino]-5-(2-methylpropyl)-1,3-thiazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 2-[4-(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)pentanoylamino]-5-(2-methylpropyl)-1,3-thiazole-4-carboxylate
PubChem CID78149675
Molecular FormulaC33H52N2O5S
Molecular Weight588.86 g/mol
Exact Mass588.36
IUPAC Namemethyl 2-[4-(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)pentanoylamino]-5-(2-methylpropyl)-1,3-thiazole-4-carboxylate
SMILESCOC(=O)c1nc(NC(=O)CCC(C)C2CCC3C4CCC5CC(O)CCC5(C)C4CC(O)C23C)sc1CC(C)C
InChIInChI=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)
InChIKeyPBBLVNFNKBFGOK-UHFFFAOYSA-N
XLogP6.47
TPSA108.75 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500588.86
LogP ≤ 56.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze methyl 2-[4-(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)pentanoylamino]-5-(2-methylpropyl)-1,3-thiazole-4-carboxylate with MolForge

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Related Compounds

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
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-propan-2-yl-1,3-thiazole-4-carboxylate
CID 71691985
methyl 2-[4-(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)pentanoylamino]-5-propan-2-yl-1,3-thiazole-4-carboxylate
CID 78149637
(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]-N-(5-methyl-1,3,4-thiadiazol-2-yl)pentanamide
CID 71691881
(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]-N-(6-methoxy-1,3-benzothiazol-2-yl)pentanamide
CID 71691980
methyl (4S)-4-[(3R,5S,8R,9R,10S,12S,13S,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]pentanoate
CID 125036885
(4R)-4-[(3S,5S,8S,9R,10S,12R,13R,14S,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]pentanoate
CID 7002090
(4R)-4-[(3R,5S,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]pentanehydrazide
CID 10454037
sodium;(4R)-4-[(3R,5R,10S,12S,13R,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]pentanoate;hydrate
CID 23704496
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
(4R)-N-(4-acetamidophenyl)-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]pentanamide
CID 56723744
(4R)-4-[(3R,9S,12S,14S)-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]pentanoic acid
CID 126672053

Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-(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)pentanoylamino]-5-(2-methylpropyl)-1,3-thiazole-4-carboxylate?
The IUPAC name of methyl 2-[4-(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)pentanoylamino]-5-(2-methylpropyl)-1,3-thiazole-4-carboxylate (CID 78149675) is methyl 2-[4-(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)pentanoylamino]-5-(2-methylpropyl)-1,3-thiazole-4-carboxylate.
What is the SMILES notation for methyl 2-[4-(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)pentanoylamino]-5-(2-methylpropyl)-1,3-thiazole-4-carboxylate?
The canonical SMILES for methyl 2-[4-(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)pentanoylamino]-5-(2-methylpropyl)-1,3-thiazole-4-carboxylate is COC(=O)c1nc(NC(=O)CCC(C)C2CCC3C4CCC5CC(O)CCC5(C)C4CC(O)C23C)sc1CC(C)C.
What is the InChIKey of methyl 2-[4-(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)pentanoylamino]-5-(2-methylpropyl)-1,3-thiazole-4-carboxylate?
The InChIKey is PBBLVNFNKBFGOK-UHFFFAOYSA-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).
What are the key properties of methyl 2-[4-(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)pentanoylamino]-5-(2-methylpropyl)-1,3-thiazole-4-carboxylate?
methyl 2-[4-(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)pentanoylamino]-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-[4-(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)pentanoylamino]-5-(2-methylpropyl)-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 78149675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).