3-[[(13S)-3-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]amino]propanoic acid

C21H29NO3 — CID 122035866

IUPAC3-[[(13S)-3-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]amino]propanoic acid
SMILESC[C@]12CCC3c4ccc(O)cc4CCC3C1CCC2NCCC(=O)O
InChIInChI=1S/C21H29NO3/c1-21-10-8-16-15-5-3-14(23)12-13(15)2-4-17(16)18(21)6-7-19(21)22-11-9-20(24)25/h3,5,12,16-19,22-23H,2,4,6-11H2,1H3,(H,24,25)/t16?,17?,18?,19?,21-/m0/s1
InChIKeyAZQZHUVUDZSLFV-HSIWFZMLSA-N
MW343.47 g/mol
LogP3.68
Rot. Bonds4

About 3-[[(13S)-3-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]amino]propanoic acid

3-[[(13S)-3-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]amino]propanoic acid (PubChem CID 122035866) has the molecular formula C21H29NO3 and a molecular weight of 343.47 g/mol. Its IUPAC name is 3-[[(13S)-3-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]amino]propanoic acid.

Molecular Properties

Compound Name3-[[(13S)-3-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]amino]propanoic acid
PubChem CID122035866
Molecular FormulaC21H29NO3
Molecular Weight343.47 g/mol
Exact Mass343.21
IUPAC Name3-[[(13S)-3-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]amino]propanoic acid
SMILESC[C@]12CCC3c4ccc(O)cc4CCC3C1CCC2NCCC(=O)O
InChIInChI=1S/C21H29NO3/c1-21-10-8-16-15-5-3-14(23)12-13(15)2-4-17(16)18(21)6-7-19(21)22-11-9-20(24)25/h3,5,12,16-19,22-23H,2,4,6-11H2,1H3,(H,24,25)/t16?,17?,18?,19?,21-/m0/s1
InChIKeyAZQZHUVUDZSLFV-HSIWFZMLSA-N
XLogP3.68
TPSA69.56 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.47
LogP ≤ 53.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Analyze 3-[[(13S)-3-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]amino]propanoic acid with MolForge

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Related Compounds

4-[(3-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl)amino]butanoic acid
CID 53463554
4-[[(13S)-3-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]amino]butanoic acid
CID 122035992
17-(5-hydroxypentylamino)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-ol
CID 85152910
4-[[(8S,9S,13S,14S,17R)-3-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]oxy]-4-oxobutanoic acid
CID 124868010
4-(3-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl)pentanoic acid
CID 78171628
acetic acid;(8R,9S,13S,14S)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol
CID 158530007
N-[(8R,9S,13S,14S,17S)-3-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]benzenesulfonamide
CID 57401256
(8R,9S,13S,14S,17S)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol
CID 66795326
(8R,9S,13S,14R,17S)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol
CID 54403267
1-(4-chlorophenyl)-N-[(8R,9S,13S,14S,17S)-3-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]methanesulfonamide
CID 155805225
(8R,9S,13S,14S,17S)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol;hydrochloride
CID 69173401
methane;(13S,17S)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol
CID 158649246

Frequently Asked Questions

What is the IUPAC name of 3-[[(13S)-3-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]amino]propanoic acid?
The IUPAC name of 3-[[(13S)-3-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]amino]propanoic acid (CID 122035866) is 3-[[(13S)-3-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]amino]propanoic acid.
What is the SMILES notation for 3-[[(13S)-3-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]amino]propanoic acid?
The canonical SMILES for 3-[[(13S)-3-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]amino]propanoic acid is C[C@]12CCC3c4ccc(O)cc4CCC3C1CCC2NCCC(=O)O.
What is the InChIKey of 3-[[(13S)-3-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]amino]propanoic acid?
The InChIKey is AZQZHUVUDZSLFV-HSIWFZMLSA-N. The full InChI is InChI=1S/C21H29NO3/c1-21-10-8-16-15-5-3-14(23)12-13(15)2-4-17(16)18(21)6-7-19(21)22-11-9-20(24)25/h3,5,12,16-19,22-23H,2,4,6-11H2,1H3,(H,24,25)/t16?,17?,18?,19?,21-/m0/s1.
What are the key properties of 3-[[(13S)-3-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]amino]propanoic acid?
3-[[(13S)-3-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]amino]propanoic acid has a molecular weight of 343.47 g/mol, XLogP of 3.68, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(13S)-3-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]amino]propanoic acid is sourced from PubChem (CID 122035866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).