ethyl 2-[2-[4-(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)pentanoylamino]-1,3-thiazol-4-yl]acetate

C31H48N2O5S — CID 75973914

IUPACethyl 2-[2-[4-(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)pentanoylamino]-1,3-thiazol-4-yl]acetate
SMILESCCOC(=O)Cc1csc(NC(=O)CCC(C)C2CCC3C4C(O)CC5CC(O)CCC5(C)C4CCC23C)n1
InChIInChI=1S/C31H48N2O5S/c1-5-38-27(37)16-20-17-39-29(32-20)33-26(36)9-6-18(2)22-7-8-23-28-24(11-13-31(22,23)4)30(3)12-10-21(34)14-19(30)15-25(28)35/h17-19,21-25,28,34-35H,5-16H2,1-4H3,(H,32,33,36)
InChIKeyHPHYEQRBSLRHJE-UHFFFAOYSA-N
MW560.80 g/mol
LogP5.59
Rot. Bonds8

About ethyl 2-[2-[4-(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)pentanoylamino]-1,3-thiazol-4-yl]acetate

ethyl 2-[2-[4-(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)pentanoylamino]-1,3-thiazol-4-yl]acetate (PubChem CID 75973914) has the molecular formula C31H48N2O5S and a molecular weight of 560.80 g/mol. Its IUPAC name is ethyl 2-[2-[4-(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)pentanoylamino]-1,3-thiazol-4-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[2-[4-(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)pentanoylamino]-1,3-thiazol-4-yl]acetate
PubChem CID75973914
Molecular FormulaC31H48N2O5S
Molecular Weight560.80 g/mol
Exact Mass560.33
IUPAC Nameethyl 2-[2-[4-(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)pentanoylamino]-1,3-thiazol-4-yl]acetate
SMILESCCOC(=O)Cc1csc(NC(=O)CCC(C)C2CCC3C4C(O)CC5CC(O)CCC5(C)C4CCC23C)n1
InChIInChI=1S/C31H48N2O5S/c1-5-38-27(37)16-20-17-39-29(32-20)33-26(36)9-6-18(2)22-7-8-23-28-24(11-13-31(22,23)4)30(3)12-10-21(34)14-19(30)15-25(28)35/h17-19,21-25,28,34-35H,5-16H2,1-4H3,(H,32,33,36)
InChIKeyHPHYEQRBSLRHJE-UHFFFAOYSA-N
XLogP5.59
TPSA108.75 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500560.80
LogP ≤ 55.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze ethyl 2-[2-[4-(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)pentanoylamino]-1,3-thiazol-4-yl]acetate with MolForge

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Related Compounds

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)-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-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]pentanamide
CID 52994416
(4R)-4-[(3R,5R,7S,8S,9R,10S,13R,14R,17S)-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-[5-(methoxymethyl)-1,3,4-thiadiazol-2-yl]pentanamide
CID 124868457
(4S)-4-[(3S,5R,7R,8S,9R,10S,13S,14R,17S)-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]pentanehydrazide
CID 124916341
methyl (4R)-4-[(3R,5R,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]pentanoate
CID 13229461
(4R)-4-[(3S,5R,7R,8S,9R,10S,13R,14S,17S)-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]pentanoate
CID 11865481
(4R)-4-[(3R,5R,7R,8R,9R,10S,13R,14R,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]pentanoate
CID 11876176
trisodium;tris((4R)-4-[(3S,7S,10S,13R,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]pentanoate)
CID 173325210
sodium 4-[(3R,5S,7R,9S,10S,13R,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]pentanoate
CID 23679096
butyl (4R)-4-[(3S,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]pentanoate
CID 90717574
4-[(5R,8R,9R,10R,13S,14S,17S)-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]pentanoic acid
CID 162953594
(4S)-4-[(3R,5R,7R,8R,9R,10S,13R,14S,17S)-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]pentanoic acid
CID 138107681

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-[4-(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)pentanoylamino]-1,3-thiazol-4-yl]acetate?
The IUPAC name of ethyl 2-[2-[4-(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)pentanoylamino]-1,3-thiazol-4-yl]acetate (CID 75973914) is ethyl 2-[2-[4-(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)pentanoylamino]-1,3-thiazol-4-yl]acetate.
What is the SMILES notation for ethyl 2-[2-[4-(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)pentanoylamino]-1,3-thiazol-4-yl]acetate?
The canonical SMILES for ethyl 2-[2-[4-(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)pentanoylamino]-1,3-thiazol-4-yl]acetate is CCOC(=O)Cc1csc(NC(=O)CCC(C)C2CCC3C4C(O)CC5CC(O)CCC5(C)C4CCC23C)n1.
What is the InChIKey of ethyl 2-[2-[4-(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)pentanoylamino]-1,3-thiazol-4-yl]acetate?
The InChIKey is HPHYEQRBSLRHJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H48N2O5S/c1-5-38-27(37)16-20-17-39-29(32-20)33-26(36)9-6-18(2)22-7-8-23-28-24(11-13-31(22,23)4)30(3)12-10-21(34)14-19(30)15-25(28)35/h17-19,21-25,28,34-35H,5-16H2,1-4H3,(H,32,33,36).
What are the key properties of ethyl 2-[2-[4-(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)pentanoylamino]-1,3-thiazol-4-yl]acetate?
ethyl 2-[2-[4-(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)pentanoylamino]-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-[4-(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)pentanoylamino]-1,3-thiazol-4-yl]acetate is sourced from PubChem (CID 75973914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).