3-[[(3S,5S,8S,9R,10S,13R,14R,17S)-17-[(2S)-4-(1,3-benzothiazol-2-yl)butan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]propanoic acid

C33H47NO3S — CID 124904788

IUPAC3-[[(3S,5S,8S,9R,10S,13R,14R,17S)-17-[(2S)-4-(1,3-benzothiazol-2-yl)butan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]propanoic acid
SMILESC[C@@H](CCc1nc2ccccc2s1)[C@@H]1CC[C@@H]2[C@H]3CC[C@H]4C[C@@H](OCCC(=O)O)CC[C@]4(C)[C@@H]3CC[C@@]21C
InChIInChI=1S/C33H47NO3S/c1-21(8-13-30-34-28-6-4-5-7-29(28)38-30)25-11-12-26-24-10-9-22-20-23(37-19-16-31(35)36)14-17-32(22,2)27(24)15-18-33(25,26)3/h4-7,21-27H,8-20H2,1-3H3,(H,35,36)/t21-,22-,23-,24+,25-,26+,27+,32-,33+/m0/s1
InChIKeyXJWWXEYIDKHQND-YKMUJKLASA-N
MW537.81 g/mol
LogP8.38
Rot. Bonds8

About 3-[[(3S,5S,8S,9R,10S,13R,14R,17S)-17-[(2S)-4-(1,3-benzothiazol-2-yl)butan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]propanoic acid

3-[[(3S,5S,8S,9R,10S,13R,14R,17S)-17-[(2S)-4-(1,3-benzothiazol-2-yl)butan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]propanoic acid (PubChem CID 124904788) has the molecular formula C33H47NO3S and a molecular weight of 537.81 g/mol. Its IUPAC name is 3-[[(3S,5S,8S,9R,10S,13R,14R,17S)-17-[(2S)-4-(1,3-benzothiazol-2-yl)butan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]propanoic acid.

Molecular Properties

Compound Name3-[[(3S,5S,8S,9R,10S,13R,14R,17S)-17-[(2S)-4-(1,3-benzothiazol-2-yl)butan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]propanoic acid
PubChem CID124904788
Molecular FormulaC33H47NO3S
Molecular Weight537.81 g/mol
Exact Mass537.33
IUPAC Name3-[[(3S,5S,8S,9R,10S,13R,14R,17S)-17-[(2S)-4-(1,3-benzothiazol-2-yl)butan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]propanoic acid
SMILESC[C@@H](CCc1nc2ccccc2s1)[C@@H]1CC[C@@H]2[C@H]3CC[C@H]4C[C@@H](OCCC(=O)O)CC[C@]4(C)[C@@H]3CC[C@@]21C
InChIInChI=1S/C33H47NO3S/c1-21(8-13-30-34-28-6-4-5-7-29(28)38-30)25-11-12-26-24-10-9-22-20-23(37-19-16-31(35)36)14-17-32(22,2)27(24)15-18-33(25,26)3/h4-7,21-27H,8-20H2,1-3H3,(H,35,36)/t21-,22-,23-,24+,25-,26+,27+,32-,33+/m0/s1
InChIKeyXJWWXEYIDKHQND-YKMUJKLASA-N
XLogP8.38
TPSA59.42 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500537.81
LogP ≤ 58.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 3-[[(3S,5S,8S,9R,10S,13R,14R,17S)-17-[(2S)-4-(1,3-benzothiazol-2-yl)butan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]propanoic acid with MolForge

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Related Compounds

[(3R,7R,8R,9S,10S,13R,14S,17R)-7-acetyloxy-17-[(2R)-4-(1,3-benzothiazol-2-yl)butan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 10483040
(4R)-4-[(3S,5R,8R,9S,10S,13R,14S,17R)-3-(2-methoxyethoxy)-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 155454248
(4R)-4-[(3S,5R,8R,9S,10S,13R,14S,17R)-3-(2-fluoroethoxy)-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 155454178
(4R)-4-[(3S,8R,9S,10S,13R,14S,17R)-3-(3-hydroxypropoxy)-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 141021756
(4R)-4-[(3S,5R,8R,9S,10S,13R,14S,17R)-3-(4-methoxy-4-oxobutoxy)-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 155454246
4-[(3R,5R,10S,13R)-10,13-dimethyl-3-(quinolin-2-ylamino)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid
CID 135311596
(4R)-4-[(3S,5R,8R,9S,10S,13R,14S,17R)-3-[3-methoxy-2-(methoxymethyl)propanoyl]oxy-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 155454268
4-[(3R,5R,9R,10S,13R,14S)-3-[(2S)-2-amino-3-carboxypropanoyl]oxy-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 69298113
(4R)-4-[(3R,5R,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-3-(propan-2-ylcarbamoyloxy)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid
CID 156857608
[(3R,5S,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] 2-benzoylbenzoate
CID 10746095
(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-17-[(2R)-4-(1,3-benzothiazol-2-yl)butan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,7,12-triol
CID 167510360
4-[(3R,5R,10S,13R,17R)-3,10,13-trimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid
CID 126492933

Frequently Asked Questions

What is the IUPAC name of 3-[[(3S,5S,8S,9R,10S,13R,14R,17S)-17-[(2S)-4-(1,3-benzothiazol-2-yl)butan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]propanoic acid?
The IUPAC name of 3-[[(3S,5S,8S,9R,10S,13R,14R,17S)-17-[(2S)-4-(1,3-benzothiazol-2-yl)butan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]propanoic acid (CID 124904788) is 3-[[(3S,5S,8S,9R,10S,13R,14R,17S)-17-[(2S)-4-(1,3-benzothiazol-2-yl)butan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]propanoic acid.
What is the SMILES notation for 3-[[(3S,5S,8S,9R,10S,13R,14R,17S)-17-[(2S)-4-(1,3-benzothiazol-2-yl)butan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]propanoic acid?
The canonical SMILES for 3-[[(3S,5S,8S,9R,10S,13R,14R,17S)-17-[(2S)-4-(1,3-benzothiazol-2-yl)butan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]propanoic acid is C[C@@H](CCc1nc2ccccc2s1)[C@@H]1CC[C@@H]2[C@H]3CC[C@H]4C[C@@H](OCCC(=O)O)CC[C@]4(C)[C@@H]3CC[C@@]21C.
What is the InChIKey of 3-[[(3S,5S,8S,9R,10S,13R,14R,17S)-17-[(2S)-4-(1,3-benzothiazol-2-yl)butan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]propanoic acid?
The InChIKey is XJWWXEYIDKHQND-YKMUJKLASA-N. The full InChI is InChI=1S/C33H47NO3S/c1-21(8-13-30-34-28-6-4-5-7-29(28)38-30)25-11-12-26-24-10-9-22-20-23(37-19-16-31(35)36)14-17-32(22,2)27(24)15-18-33(25,26)3/h4-7,21-27H,8-20H2,1-3H3,(H,35,36)/t21-,22-,23-,24+,25-,26+,27+,32-,33+/m0/s1.
What are the key properties of 3-[[(3S,5S,8S,9R,10S,13R,14R,17S)-17-[(2S)-4-(1,3-benzothiazol-2-yl)butan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]propanoic acid?
3-[[(3S,5S,8S,9R,10S,13R,14R,17S)-17-[(2S)-4-(1,3-benzothiazol-2-yl)butan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]propanoic acid has a molecular weight of 537.81 g/mol, XLogP of 8.38, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(3S,5S,8S,9R,10S,13R,14R,17S)-17-[(2S)-4-(1,3-benzothiazol-2-yl)butan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]propanoic acid is sourced from PubChem (CID 124904788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).