(7R,8S,10S,17R)-17-(2-carboxyethyl)-10,17-dimethyl-3-oxo-1,2,6,7,8,12,15,16-octahydrocyclopenta[a]phenanthrene-7-carboxylic acid

C23H28O5 — CID 57114544

IUPAC(7R,8S,10S,17R)-17-(2-carboxyethyl)-10,17-dimethyl-3-oxo-1,2,6,7,8,12,15,16-octahydrocyclopenta[a]phenanthrene-7-carboxylic acid
SMILESC[C@]1(CCC(=O)O)CCC2=C1CC=C1[C@H]2[C@H](C(=O)O)CC2=CC(=O)CC[C@@]21C
InChIInChI=1S/C23H28O5/c1-22(9-7-19(25)26)8-6-15-17(22)3-4-18-20(15)16(21(27)28)12-13-11-14(24)5-10-23(13,18)2/h4,11,16,20H,3,5-10,12H2,1-2H3,(H,25,26)(H,27,28)/t16-,20-,22-,23+/m1/s1
InChIKeyFGTPSHTXYWAGJB-NZILNVENSA-N
MW384.47 g/mol
LogP4.29
Rot. Bonds4

About (7R,8S,10S,17R)-17-(2-carboxyethyl)-10,17-dimethyl-3-oxo-1,2,6,7,8,12,15,16-octahydrocyclopenta[a]phenanthrene-7-carboxylic acid

(7R,8S,10S,17R)-17-(2-carboxyethyl)-10,17-dimethyl-3-oxo-1,2,6,7,8,12,15,16-octahydrocyclopenta[a]phenanthrene-7-carboxylic acid (PubChem CID 57114544) has the molecular formula C23H28O5 and a molecular weight of 384.47 g/mol. Its IUPAC name is (7R,8S,10S,17R)-17-(2-carboxyethyl)-10,17-dimethyl-3-oxo-1,2,6,7,8,12,15,16-octahydrocyclopenta[a]phenanthrene-7-carboxylic acid.

Molecular Properties

Compound Name(7R,8S,10S,17R)-17-(2-carboxyethyl)-10,17-dimethyl-3-oxo-1,2,6,7,8,12,15,16-octahydrocyclopenta[a]phenanthrene-7-carboxylic acid
PubChem CID57114544
Molecular FormulaC23H28O5
Molecular Weight384.47 g/mol
Exact Mass384.19
IUPAC Name(7R,8S,10S,17R)-17-(2-carboxyethyl)-10,17-dimethyl-3-oxo-1,2,6,7,8,12,15,16-octahydrocyclopenta[a]phenanthrene-7-carboxylic acid
SMILESC[C@]1(CCC(=O)O)CCC2=C1CC=C1[C@H]2[C@H](C(=O)O)CC2=CC(=O)CC[C@@]21C
InChIInChI=1S/C23H28O5/c1-22(9-7-19(25)26)8-6-15-17(22)3-4-18-20(15)16(21(27)28)12-13-11-14(24)5-10-23(13,18)2/h4,11,16,20H,3,5-10,12H2,1-2H3,(H,25,26)(H,27,28)/t16-,20-,22-,23+/m1/s1
InChIKeyFGTPSHTXYWAGJB-NZILNVENSA-N
XLogP4.29
TPSA91.67 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.47
LogP ≤ 54.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (7R,8S,10S,17R)-17-(2-carboxyethyl)-10,17-dimethyl-3-oxo-1,2,6,7,8,12,15,16-octahydrocyclopenta[a]phenanthrene-7-carboxylic acid with MolForge

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Related Compounds

3-[(7R,10S,17S)-7-methoxycarbonyl-10,17-dimethyl-3-oxo-1,2,4,7,8,12,15,16-octahydrocyclopenta[a]phenanthren-17-yl]propanoic acid
CID 91417224
3-[(7R,8R,10S,13S,14S,17S)-17-hydroxy-7-methoxycarbonyl-10,13-dimethyl-3-oxo-2,6,7,8,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-17-yl]propanoic acid
CID 69266336
(8R,9R,10S,13S,14S,17S)-17-(2-carboxyethyl)-9,17-dihydroxy-10,13-dimethyl-3-oxo-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-7-carboxylic acid
CID 69266690
(8R,9S,10R,17S)-17-(hydroxymethyl)-10,17-dimethyl-1,2,6,7,8,9,11,12,15,16-decahydrocyclopenta[a]phenanthren-3-one
CID 171379805
(8R,9S,10R)-17-(hydroxymethyl)-10,17-dimethyl-1,2,6,7,8,9,11,12,15,16-decahydrocyclopenta[a]phenanthren-3-one
CID 171379801
4-oxo-4-[2-oxo-2-(10,13,16,17-tetramethyl-3-oxo-2,6,7,8,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-17-yl)ethoxy]butanoic acid
CID 77431203
(10S,13S,17R)-17-hydroxy-7,10,13-trimethyl-17-propanoyl-2,6,7,8,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-3-one
CID 159420741
7,10,13-trimethyl-2,6,7,8,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthrene-3,17-dione
CID 20779739
methyl (7R,8R,10S,13R,14R,17S)-10,13-dimethyl-3,5'-dioxospiro[2,6,7,8,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthrene-17,2'-oxolane]-7-carboxylate
CID 124897993
methyl (7R,8S,10S,13S,14R,17R)-10,13-dimethyl-3,5'-dioxospiro[2,6,7,8,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthrene-17,2'-oxolane]-7-carboxylate
CID 40544147
methyl (8R,10S,13S,14R,17R)-10,13-dimethyl-3,5'-dioxospiro[2,6,7,8,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthrene-17,2'-oxolane]-7-carboxylate
CID 129317533
13-iodosyl-10,17-dimethyl-3-oxo-17-propyl-2,6,7,11,12,16-hexahydro-1H-cyclopenta[a]phenanthrene-7-carboxylic acid
CID 163412318

Frequently Asked Questions

What is the IUPAC name of (7R,8S,10S,17R)-17-(2-carboxyethyl)-10,17-dimethyl-3-oxo-1,2,6,7,8,12,15,16-octahydrocyclopenta[a]phenanthrene-7-carboxylic acid?
The IUPAC name of (7R,8S,10S,17R)-17-(2-carboxyethyl)-10,17-dimethyl-3-oxo-1,2,6,7,8,12,15,16-octahydrocyclopenta[a]phenanthrene-7-carboxylic acid (CID 57114544) is (7R,8S,10S,17R)-17-(2-carboxyethyl)-10,17-dimethyl-3-oxo-1,2,6,7,8,12,15,16-octahydrocyclopenta[a]phenanthrene-7-carboxylic acid.
What is the SMILES notation for (7R,8S,10S,17R)-17-(2-carboxyethyl)-10,17-dimethyl-3-oxo-1,2,6,7,8,12,15,16-octahydrocyclopenta[a]phenanthrene-7-carboxylic acid?
The canonical SMILES for (7R,8S,10S,17R)-17-(2-carboxyethyl)-10,17-dimethyl-3-oxo-1,2,6,7,8,12,15,16-octahydrocyclopenta[a]phenanthrene-7-carboxylic acid is C[C@]1(CCC(=O)O)CCC2=C1CC=C1[C@H]2[C@H](C(=O)O)CC2=CC(=O)CC[C@@]21C.
What is the InChIKey of (7R,8S,10S,17R)-17-(2-carboxyethyl)-10,17-dimethyl-3-oxo-1,2,6,7,8,12,15,16-octahydrocyclopenta[a]phenanthrene-7-carboxylic acid?
The InChIKey is FGTPSHTXYWAGJB-NZILNVENSA-N. The full InChI is InChI=1S/C23H28O5/c1-22(9-7-19(25)26)8-6-15-17(22)3-4-18-20(15)16(21(27)28)12-13-11-14(24)5-10-23(13,18)2/h4,11,16,20H,3,5-10,12H2,1-2H3,(H,25,26)(H,27,28)/t16-,20-,22-,23+/m1/s1.
What are the key properties of (7R,8S,10S,17R)-17-(2-carboxyethyl)-10,17-dimethyl-3-oxo-1,2,6,7,8,12,15,16-octahydrocyclopenta[a]phenanthrene-7-carboxylic acid?
(7R,8S,10S,17R)-17-(2-carboxyethyl)-10,17-dimethyl-3-oxo-1,2,6,7,8,12,15,16-octahydrocyclopenta[a]phenanthrene-7-carboxylic acid has a molecular weight of 384.47 g/mol, XLogP of 4.29, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (7R,8S,10S,17R)-17-(2-carboxyethyl)-10,17-dimethyl-3-oxo-1,2,6,7,8,12,15,16-octahydrocyclopenta[a]phenanthrene-7-carboxylic acid is sourced from PubChem (CID 57114544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).