4-[(6R,9S)-6-ethyl-10,13-dimethyl-7-oxo-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]butanoic acid

C25H40O3 — CID 145049546

IUPAC4-[(6R,9S)-6-ethyl-10,13-dimethyl-7-oxo-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]butanoic acid
SMILESCC[C@H]1C(=O)C2C3CCC(CCCC(=O)O)C3(C)CC[C@@H]2C2(C)CCCCC12
InChIInChI=1S/C25H40O3/c1-4-17-18-9-5-6-14-25(18,3)20-13-15-24(2)16(8-7-10-21(26)27)11-12-19(24)22(20)23(17)28/h16-20,22H,4-15H2,1-3H3,(H,26,27)/t16?,17-,18?,19?,20+,22?,24?,25?/m1/s1
InChIKeyXSZUIKCPBCBQEB-RXZDSLJGSA-N
MW388.59 g/mol
LogP6.11
Rot. Bonds5

About 4-[(6R,9S)-6-ethyl-10,13-dimethyl-7-oxo-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]butanoic acid

4-[(6R,9S)-6-ethyl-10,13-dimethyl-7-oxo-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]butanoic acid (PubChem CID 145049546) has the molecular formula C25H40O3 and a molecular weight of 388.59 g/mol. Its IUPAC name is 4-[(6R,9S)-6-ethyl-10,13-dimethyl-7-oxo-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]butanoic acid.

Molecular Properties

Compound Name4-[(6R,9S)-6-ethyl-10,13-dimethyl-7-oxo-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]butanoic acid
PubChem CID145049546
Molecular FormulaC25H40O3
Molecular Weight388.59 g/mol
Exact Mass388.30
IUPAC Name4-[(6R,9S)-6-ethyl-10,13-dimethyl-7-oxo-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]butanoic acid
SMILESCC[C@H]1C(=O)C2C3CCC(CCCC(=O)O)C3(C)CC[C@@H]2C2(C)CCCCC12
InChIInChI=1S/C25H40O3/c1-4-17-18-9-5-6-14-25(18,3)20-13-15-24(2)16(8-7-10-21(26)27)11-12-19(24)22(20)23(17)28/h16-20,22H,4-15H2,1-3H3,(H,26,27)/t16?,17-,18?,19?,20+,22?,24?,25?/m1/s1
InChIKeyXSZUIKCPBCBQEB-RXZDSLJGSA-N
XLogP6.11
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500388.59
LogP ≤ 56.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 4-[(6R,9S)-6-ethyl-10,13-dimethyl-7-oxo-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]butanoic acid with MolForge

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Related Compounds

ethane;2-(6-ethyl-10,13-dimethyl-7-oxo-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl)acetic acid
CID 142450723
4-(6-ethyl-7-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)butanoic acid
CID 155133409
4-(6,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)butanoic acid
CID 144848710
4-[(6R,7R,9S)-6,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]butanoic acid
CID 142492674
4-[(6R)-7-hydroxy-6,10,13-trimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]butanoic acid
CID 145364623
2-methylpropoxycarbonyl 2-[(6R,9S)-6-ethyl-10,13-dimethyl-7-oxo-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]acetate
CID 142450649
4-(6-hydroxy-10,13-dimethyl-7-oxo-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl)butanal
CID 145364643
bis(4-(10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)butanoic acid);ethane
CID 143727484
4-(10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)butanoic acid;methylcyclopropane
CID 145259153
4-[(8S)-7-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]butanoic acid
CID 138654434
(6R,9S)-17-[(2R)-4-aminobutan-2-yl]-6-ethyl-10,13-dimethyl-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-7-one
CID 142366145
acetylene;4-[(5S,8S,10S,13R)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]butanoic acid;ethene
CID 145266334

Frequently Asked Questions

What is the IUPAC name of 4-[(6R,9S)-6-ethyl-10,13-dimethyl-7-oxo-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]butanoic acid?
The IUPAC name of 4-[(6R,9S)-6-ethyl-10,13-dimethyl-7-oxo-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]butanoic acid (CID 145049546) is 4-[(6R,9S)-6-ethyl-10,13-dimethyl-7-oxo-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]butanoic acid.
What is the SMILES notation for 4-[(6R,9S)-6-ethyl-10,13-dimethyl-7-oxo-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]butanoic acid?
The canonical SMILES for 4-[(6R,9S)-6-ethyl-10,13-dimethyl-7-oxo-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]butanoic acid is CC[C@H]1C(=O)C2C3CCC(CCCC(=O)O)C3(C)CC[C@@H]2C2(C)CCCCC12.
What is the InChIKey of 4-[(6R,9S)-6-ethyl-10,13-dimethyl-7-oxo-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]butanoic acid?
The InChIKey is XSZUIKCPBCBQEB-RXZDSLJGSA-N. The full InChI is InChI=1S/C25H40O3/c1-4-17-18-9-5-6-14-25(18,3)20-13-15-24(2)16(8-7-10-21(26)27)11-12-19(24)22(20)23(17)28/h16-20,22H,4-15H2,1-3H3,(H,26,27)/t16?,17-,18?,19?,20+,22?,24?,25?/m1/s1.
What are the key properties of 4-[(6R,9S)-6-ethyl-10,13-dimethyl-7-oxo-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]butanoic acid?
4-[(6R,9S)-6-ethyl-10,13-dimethyl-7-oxo-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]butanoic acid has a molecular weight of 388.59 g/mol, XLogP of 6.11, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(6R,9S)-6-ethyl-10,13-dimethyl-7-oxo-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]butanoic acid is sourced from PubChem (CID 145049546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).