3-cyano-3-[(8R,9S,10R,13S,14S)-3-hydroxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-ylidene]propanoic acid

C23H31NO3 — CID 57025359

IUPAC3-cyano-3-[(8R,9S,10R,13S,14S)-3-hydroxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-ylidene]propanoic acid
SMILESC[C@]12CCC(O)CC1=CC[C@@H]1[C@@H]2CC[C@]2(C)C(=C(C#N)CC(=O)O)CC[C@@H]12
InChIInChI=1S/C23H31NO3/c1-22-9-7-16(25)12-15(22)3-4-17-19-6-5-18(14(13-24)11-21(26)27)23(19,2)10-8-20(17)22/h3,16-17,19-20,25H,4-12H2,1-2H3,(H,26,27)/t16?,17-,19-,20-,22-,23+/m0/s1
InChIKeySUYKGHIOSWLWEC-PUGDTAIOSA-N
MW369.51 g/mol
LogP4.60
Rot. Bonds2

About 3-cyano-3-[(8R,9S,10R,13S,14S)-3-hydroxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-ylidene]propanoic acid

3-cyano-3-[(8R,9S,10R,13S,14S)-3-hydroxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-ylidene]propanoic acid (PubChem CID 57025359) has the molecular formula C23H31NO3 and a molecular weight of 369.51 g/mol. Its IUPAC name is 3-cyano-3-[(8R,9S,10R,13S,14S)-3-hydroxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-ylidene]propanoic acid.

Molecular Properties

Compound Name3-cyano-3-[(8R,9S,10R,13S,14S)-3-hydroxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-ylidene]propanoic acid
PubChem CID57025359
Molecular FormulaC23H31NO3
Molecular Weight369.51 g/mol
Exact Mass369.23
IUPAC Name3-cyano-3-[(8R,9S,10R,13S,14S)-3-hydroxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-ylidene]propanoic acid
SMILESC[C@]12CCC(O)CC1=CC[C@@H]1[C@@H]2CC[C@]2(C)C(=C(C#N)CC(=O)O)CC[C@@H]12
InChIInChI=1S/C23H31NO3/c1-22-9-7-16(25)12-15(22)3-4-17-19-6-5-18(14(13-24)11-21(26)27)23(19,2)10-8-20(17)22/h3,16-17,19-20,25H,4-12H2,1-2H3,(H,26,27)/t16?,17-,19-,20-,22-,23+/m0/s1
InChIKeySUYKGHIOSWLWEC-PUGDTAIOSA-N
XLogP4.60
TPSA81.32 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.51
LogP ≤ 54.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

3-cyano-3-[(3S,8R,9S,10R,13S,14S)-3-hydroxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-ylidene]propanoic acid
CID 70636247
(3Z)-3-cyano-3-[(3S,8R,9S,10R,13S,14S)-3-hydroxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-ylidene]propanoic acid
CID 70635628
(3S,8R,9S,10R,13S,14S)-17-acetyl-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthrene-16-carbonitrile
CID 14856758
(1E)-1-[(3S,10R,13S)-3-hydroxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-ylidene]ethanolate
CID 162496796
(3Z)-3-cyano-3-[(8R,9S,10R,13S,14S)-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-ylidene]propanoic acid
CID 70635408
(3S,8R,9S,10R,13S,14S)-3-hydroxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one;propanoic acid
CID 175066347
[(2E)-2-[(3R,8S,9R,10R,13S,14R)-3-acetyloxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-ylidene]-2-cyanoethyl] acetate
CID 125030198
(3S,8S,14S)-3-hydroxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one
CID 23968375
(2E)-2-[(3S,8R,9S,10R,13S,14S)-3-hydroxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-ylidene]acetaldehyde
CID 11906033
4-[(2Z)-2-[(3R,8S,9R,10R,13S,14R)-3-hydroxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-ylidene]hydrazinyl]-4-oxobutanoic acid
CID 124833626
(3R,8R,9S,10R,13S,14S)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthrene-17-carboxylic acid
CID 21140618
1-[(3R,8S,9R,10R,13S,14R)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone
CID 7092813

Frequently Asked Questions

What is the IUPAC name of 3-cyano-3-[(8R,9S,10R,13S,14S)-3-hydroxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-ylidene]propanoic acid?
The IUPAC name of 3-cyano-3-[(8R,9S,10R,13S,14S)-3-hydroxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-ylidene]propanoic acid (CID 57025359) is 3-cyano-3-[(8R,9S,10R,13S,14S)-3-hydroxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-ylidene]propanoic acid.
What is the SMILES notation for 3-cyano-3-[(8R,9S,10R,13S,14S)-3-hydroxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-ylidene]propanoic acid?
The canonical SMILES for 3-cyano-3-[(8R,9S,10R,13S,14S)-3-hydroxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-ylidene]propanoic acid is C[C@]12CCC(O)CC1=CC[C@@H]1[C@@H]2CC[C@]2(C)C(=C(C#N)CC(=O)O)CC[C@@H]12.
What is the InChIKey of 3-cyano-3-[(8R,9S,10R,13S,14S)-3-hydroxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-ylidene]propanoic acid?
The InChIKey is SUYKGHIOSWLWEC-PUGDTAIOSA-N. The full InChI is InChI=1S/C23H31NO3/c1-22-9-7-16(25)12-15(22)3-4-17-19-6-5-18(14(13-24)11-21(26)27)23(19,2)10-8-20(17)22/h3,16-17,19-20,25H,4-12H2,1-2H3,(H,26,27)/t16?,17-,19-,20-,22-,23+/m0/s1.
What are the key properties of 3-cyano-3-[(8R,9S,10R,13S,14S)-3-hydroxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-ylidene]propanoic acid?
3-cyano-3-[(8R,9S,10R,13S,14S)-3-hydroxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-ylidene]propanoic acid has a molecular weight of 369.51 g/mol, XLogP of 4.60, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyano-3-[(8R,9S,10R,13S,14S)-3-hydroxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-ylidene]propanoic acid is sourced from PubChem (CID 57025359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).