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

C24H30O5 — CID 91417224

IUPAC3-[(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
SMILESCOC(=O)[C@@H]1C=C2CC(=O)CC[C@]2(C)C2=CCC3=C(CC[C@@]3(C)CCC(=O)O)C21
InChIInChI=1S/C24H30O5/c1-23(10-8-20(26)27)9-7-16-18(23)4-5-19-21(16)17(22(28)29-3)13-14-12-15(25)6-11-24(14,19)2/h5,13,17,21H,4,6-12H2,1-3H3,(H,26,27)/t17-,21?,23+,24+/m1/s1
InChIKeyXBFHEFQAVSVDHI-UOUMSQGBSA-N
MW398.50 g/mol
LogP4.38
Rot. Bonds4

About 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

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 (PubChem CID 91417224) has the molecular formula C24H30O5 and a molecular weight of 398.50 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3-[(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
PubChem CID91417224
Molecular FormulaC24H30O5
Molecular Weight398.50 g/mol
Exact Mass398.21
IUPAC Name3-[(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
SMILESCOC(=O)[C@@H]1C=C2CC(=O)CC[C@]2(C)C2=CCC3=C(CC[C@@]3(C)CCC(=O)O)C21
InChIInChI=1S/C24H30O5/c1-23(10-8-20(26)27)9-7-16-18(23)4-5-19-21(16)17(22(28)29-3)13-14-12-15(25)6-11-24(14,19)2/h5,13,17,21H,4,6-12H2,1-3H3,(H,26,27)/t17-,21?,23+,24+/m1/s1
InChIKeyXBFHEFQAVSVDHI-UOUMSQGBSA-N
XLogP4.38
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.50
LogP ≤ 54.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

(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
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
3-[(1R,2S,9R,10R,11R,14R,15S,17R)-14-hydroxy-9-methoxycarbonyl-2,10,15-trimethyl-5-oxo-18-oxapentacyclo[8.8.0.01,17.02,7.011,15]octadec-7-en-14-yl]propanoic acid
CID 91094871
methyl 11-methoxy-10,13-dimethyl-3,5'-dioxospiro[2,4,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-17,2'-oxolane]-7-carboxylate
CID 91383914
methyl (2S,9R,10R,14R,15S,17R)-2,15-dimethyl-5,5'-dioxospiro[18-oxapentacyclo[8.8.0.01,17.02,7.011,15]octadec-7-ene-14,2'-oxolane]-9-carboxylate
CID 91216868
3-[(1R,3S)-3-methoxycarbonyl-1,2,2-trimethylcyclopentyl]propanoic acid
CID 67442387
methyl (3S,7R,8R,10S,13S,14S)-3-methoxycarbonyloxy-10,13-dimethyl-17-oxo-1,2,3,4,7,8,12,14,15,16-decahydrocyclopenta[a]phenanthrene-7-carboxylate
CID 58825370
methyl (3S,7R,8R,10S,13S,14S)-3-(2-hydroxyacetyl)oxy-10,13-dimethyl-17-oxo-1,2,3,4,7,8,12,14,15,16-decahydrocyclopenta[a]phenanthrene-7-carboxylate
CID 71210953
(5R,9R,20R)-N,N,5,13-tetramethyl-8,16-dioxopentacyclo[10.8.0.02,9.05,9.013,18]icosa-1(12),2,18-triene-20-carboxamide
CID 90703493
propyl (5R,9R,20R)-5,13-dimethyl-8,16-dioxopentacyclo[10.8.0.02,9.05,9.013,18]icosa-1(12),2,18-triene-20-carboxylate
CID 90748115
S-[(7R,10S,13S,17R)-10,13-dimethyl-3,5'-dioxospiro[2,4,7,8,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthrene-17,2'-oxolane]-7-yl] ethanethioate
CID 90923031
2-methylpropyl (5R,9R,20R)-5,13-dimethyl-8,16-dioxopentacyclo[10.8.0.02,9.05,9.013,18]icosa-1(12),2,18-triene-20-carboxylate
CID 91247514

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COC(=O)[C@@H]1C=C2CC(=O)CC[C@]2(C)C2=CCC3=C(CC[C@@]3(C)CCC(=O)O)C21.
What is the InChIKey of 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?
The InChIKey is XBFHEFQAVSVDHI-UOUMSQGBSA-N. The full InChI is InChI=1S/C24H30O5/c1-23(10-8-20(26)27)9-7-16-18(23)4-5-19-21(16)17(22(28)29-3)13-14-12-15(25)6-11-24(14,19)2/h5,13,17,21H,4,6-12H2,1-3H3,(H,26,27)/t17-,21?,23+,24+/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 398.50 g/mol, XLogP of 4.38, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 91417224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).