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

C32H50N2O5S — CID 78149637

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-propan-2-yl-1,3-thiazole-4-carboxylate
SMILESCOC(=O)c1nc(NC(=O)CCC(C)C2CCC3C4CCC5CC(O)CCC5(C)C4CC(O)C23C)sc1C(C)C
InChIInChI=1S/C32H50N2O5S/c1-17(2)28-27(29(38)39-6)34-30(40-28)33-26(37)12-7-18(3)22-10-11-23-21-9-8-19-15-20(35)13-14-31(19,4)24(21)16-25(36)32(22,23)5/h17-25,35-36H,7-16H2,1-6H3,(H,33,34,37)
InChIKeyCDGVAEWSECUOJI-UHFFFAOYSA-N
MW574.83 g/mol
LogP6.40
Rot. Bonds7

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-propan-2-yl-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-propan-2-yl-1,3-thiazole-4-carboxylate (PubChem CID 78149637) has the molecular formula C32H50N2O5S and a molecular weight of 574.83 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-propan-2-yl-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-propan-2-yl-1,3-thiazole-4-carboxylate
PubChem CID78149637
Molecular FormulaC32H50N2O5S
Molecular Weight574.83 g/mol
Exact Mass574.34
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-propan-2-yl-1,3-thiazole-4-carboxylate
SMILESCOC(=O)c1nc(NC(=O)CCC(C)C2CCC3C4CCC5CC(O)CCC5(C)C4CC(O)C23C)sc1C(C)C
InChIInChI=1S/C32H50N2O5S/c1-17(2)28-27(29(38)39-6)34-30(40-28)33-26(37)12-7-18(3)22-10-11-23-21-9-8-19-15-20(35)13-14-31(19,4)24(21)16-25(36)32(22,23)5/h17-25,35-36H,7-16H2,1-6H3,(H,33,34,37)
InChIKeyCDGVAEWSECUOJI-UHFFFAOYSA-N
XLogP6.40
TPSA108.75 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500574.83
LogP ≤ 56.40
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-propan-2-yl-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-propan-2-yl-1,3-thiazole-4-carboxylate
CID 71691985
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-[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
(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,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-3-pyridinyl)pentanamide
CID 71692295
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
(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
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

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-propan-2-yl-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-propan-2-yl-1,3-thiazole-4-carboxylate (CID 78149637) 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-propan-2-yl-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-propan-2-yl-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-propan-2-yl-1,3-thiazole-4-carboxylate is COC(=O)c1nc(NC(=O)CCC(C)C2CCC3C4CCC5CC(O)CCC5(C)C4CC(O)C23C)sc1C(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-propan-2-yl-1,3-thiazole-4-carboxylate?
The InChIKey is CDGVAEWSECUOJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H50N2O5S/c1-17(2)28-27(29(38)39-6)34-30(40-28)33-26(37)12-7-18(3)22-10-11-23-21-9-8-19-15-20(35)13-14-31(19,4)24(21)16-25(36)32(22,23)5/h17-25,35-36H,7-16H2,1-6H3,(H,33,34,37).
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-propan-2-yl-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-propan-2-yl-1,3-thiazole-4-carboxylate has a molecular weight of 574.83 g/mol, XLogP of 6.40, 7 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-propan-2-yl-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 78149637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).