(8S,9S,13S,14S)-2-butanoyl-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3-carboxylic acid

C23H30O3 — CID 67803168

IUPAC(8S,9S,13S,14S)-2-butanoyl-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3-carboxylic acid
SMILESCCCC(=O)c1cc2c(cc1C(=O)O)CC[C@@H]1[C@@H]2CC[C@]2(C)CCC[C@@H]12
InChIInChI=1S/C23H30O3/c1-3-5-21(24)18-13-17-14(12-19(18)22(25)26)7-8-16-15(17)9-11-23(2)10-4-6-20(16)23/h12-13,15-16,20H,3-11H2,1-2H3,(H,25,26)/t15-,16+,20-,23-/m0/s1
InChIKeyLTQDCTZAVFXTFJ-BORIIKKCSA-N
MW354.49 g/mol
LogP5.61
Rot. Bonds4

About (8S,9S,13S,14S)-2-butanoyl-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3-carboxylic acid

(8S,9S,13S,14S)-2-butanoyl-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3-carboxylic acid (PubChem CID 67803168) has the molecular formula C23H30O3 and a molecular weight of 354.49 g/mol. Its IUPAC name is (8S,9S,13S,14S)-2-butanoyl-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3-carboxylic acid.

Molecular Properties

Compound Name(8S,9S,13S,14S)-2-butanoyl-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3-carboxylic acid
PubChem CID67803168
Molecular FormulaC23H30O3
Molecular Weight354.49 g/mol
Exact Mass354.22
IUPAC Name(8S,9S,13S,14S)-2-butanoyl-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3-carboxylic acid
SMILESCCCC(=O)c1cc2c(cc1C(=O)O)CC[C@@H]1[C@@H]2CC[C@]2(C)CCC[C@@H]12
InChIInChI=1S/C23H30O3/c1-3-5-21(24)18-13-17-14(12-19(18)22(25)26)7-8-16-15(17)9-11-23(2)10-4-6-20(16)23/h12-13,15-16,20H,3-11H2,1-2H3,(H,25,26)/t15-,16+,20-,23-/m0/s1
InChIKeyLTQDCTZAVFXTFJ-BORIIKKCSA-N
XLogP5.61
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500354.49
LogP ≤ 55.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze (8S,9S,13S,14S)-2-butanoyl-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3-carboxylic acid with MolForge

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Related Compounds

[(8S,9S,13S,14S)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] 3-bromopropanoate
CID 70547764
actinium;13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-ol
CID 22950890
2-ethyl-3-(methoxymethoxy)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene
CID 174488284
[(13S)-2-(2,2-dimethylpropanoylamino)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] hydrogen carbonate
CID 68518924
(13S)-3,13-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydro-2H-cyclopenta[a]phenanthren-2-ide;yttrium
CID 59676568
[(6aS)-3-ethyl-6a-methyl-5,6,7,8,9,10,10a,10b,11,12-decahydro-4bH-chrysen-2-yl] N-acetylsulfamate
CID 10454783
[(8S,9S,13S,14S)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] benzoate
CID 101456305
[(13S)-2-(2,2-dimethylpropanoylamino)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl]phosphonic acid
CID 66818716
(8S,9S,13S,14S)-2-fluoro-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene
CID 54530178
(8S,9S,13S,14S)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-amine
CID 54057772
(13R)-2,13,17-trimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3-carboxylic acid
CID 71098820
(13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl) sulfate
CID 25202424

Frequently Asked Questions

What is the IUPAC name of (8S,9S,13S,14S)-2-butanoyl-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3-carboxylic acid?
The IUPAC name of (8S,9S,13S,14S)-2-butanoyl-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3-carboxylic acid (CID 67803168) is (8S,9S,13S,14S)-2-butanoyl-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3-carboxylic acid.
What is the SMILES notation for (8S,9S,13S,14S)-2-butanoyl-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3-carboxylic acid?
The canonical SMILES for (8S,9S,13S,14S)-2-butanoyl-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3-carboxylic acid is CCCC(=O)c1cc2c(cc1C(=O)O)CC[C@@H]1[C@@H]2CC[C@]2(C)CCC[C@@H]12.
What is the InChIKey of (8S,9S,13S,14S)-2-butanoyl-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3-carboxylic acid?
The InChIKey is LTQDCTZAVFXTFJ-BORIIKKCSA-N. The full InChI is InChI=1S/C23H30O3/c1-3-5-21(24)18-13-17-14(12-19(18)22(25)26)7-8-16-15(17)9-11-23(2)10-4-6-20(16)23/h12-13,15-16,20H,3-11H2,1-2H3,(H,25,26)/t15-,16+,20-,23-/m0/s1.
What are the key properties of (8S,9S,13S,14S)-2-butanoyl-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3-carboxylic acid?
(8S,9S,13S,14S)-2-butanoyl-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3-carboxylic acid has a molecular weight of 354.49 g/mol, XLogP of 5.61, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (8S,9S,13S,14S)-2-butanoyl-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3-carboxylic acid is sourced from PubChem (CID 67803168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).