4-[(8S,9S,10R,13S,14S,16S,17S)-16-(hydroxymethyl)-10,13-dimethyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]-4-oxobutanoic acid

C24H32O5 — CID 70125350

IUPAC4-[(8S,9S,10R,13S,14S,16S,17S)-16-(hydroxymethyl)-10,13-dimethyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]-4-oxobutanoic acid
SMILESC[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)C=C[C@@]43C)[C@@H]1C[C@H](CO)[C@@H]2C(=O)CCC(=O)O
InChIInChI=1S/C24H32O5/c1-23-9-7-16(26)12-15(23)3-4-17-18(23)8-10-24(2)19(17)11-14(13-25)22(24)20(27)5-6-21(28)29/h7,9,12,14,17-19,22,25H,3-6,8,10-11,13H2,1-2H3,(H,28,29)/t14-,17-,18+,19+,22-,23+,24+/m1/s1
InChIKeyKKQQCZAMMLZFMG-LYVCXNTCSA-N
MW400.52 g/mol
LogP3.56
Rot. Bonds5

About 4-[(8S,9S,10R,13S,14S,16S,17S)-16-(hydroxymethyl)-10,13-dimethyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]-4-oxobutanoic acid

4-[(8S,9S,10R,13S,14S,16S,17S)-16-(hydroxymethyl)-10,13-dimethyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]-4-oxobutanoic acid (PubChem CID 70125350) has the molecular formula C24H32O5 and a molecular weight of 400.52 g/mol. Its IUPAC name is 4-[(8S,9S,10R,13S,14S,16S,17S)-16-(hydroxymethyl)-10,13-dimethyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[(8S,9S,10R,13S,14S,16S,17S)-16-(hydroxymethyl)-10,13-dimethyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]-4-oxobutanoic acid
PubChem CID70125350
Molecular FormulaC24H32O5
Molecular Weight400.52 g/mol
Exact Mass400.22
IUPAC Name4-[(8S,9S,10R,13S,14S,16S,17S)-16-(hydroxymethyl)-10,13-dimethyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]-4-oxobutanoic acid
SMILESC[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)C=C[C@@]43C)[C@@H]1C[C@H](CO)[C@@H]2C(=O)CCC(=O)O
InChIInChI=1S/C24H32O5/c1-23-9-7-16(26)12-15(23)3-4-17-18(23)8-10-24(2)19(17)11-14(13-25)22(24)20(27)5-6-21(28)29/h7,9,12,14,17-19,22,25H,3-6,8,10-11,13H2,1-2H3,(H,28,29)/t14-,17-,18+,19+,22-,23+,24+/m1/s1
InChIKeyKKQQCZAMMLZFMG-LYVCXNTCSA-N
XLogP3.56
TPSA91.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.52
LogP ≤ 53.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 4-[(8S,9S,10R,13S,14S,16S,17S)-16-(hydroxymethyl)-10,13-dimethyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]-4-oxobutanoic acid with MolForge

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Related Compounds

(8S,9S,10R,13S,14S,16R,17S)-17-(2-hydroxyacetyl)-16-(hydroxymethyl)-10,13-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one
CID 70124053
10,13,16-trimethyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-17-carboxylic acid
CID 77166755
(8S,9S,10R,13S,14S)-10,13,16-trimethyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-17-carbothioic S-acid
CID 87549341
(8R,9S,10R,13S,14S,16R,17R)-16,17-dihydroxy-10,13-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one
CID 122228219
(16R)-10,13,16-trimethyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-17-carbaldehyde
CID 89166122
(8R,9S,10R,13S,14S,17S)-17-hydroxy-10,13-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one
CID 121225309
(8R,10R,13S,17S)-17-hydroxy-10,13-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one
CID 46780880
(8S,9S,10R,13R,14S)-10,13,17-trimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one
CID 154118159
(8S,9S,10R,13R,14S,17S)-17-ethyl-10,13-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one
CID 22850613
(8S,9S,10R,13S,14S,17S)-17-(2-methoxyacetyl)-10,13-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one
CID 154418097
(8S,9S,10R,13S,14S)-17-(1-hydroxypropan-2-yl)-10,13-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one
CID 2724132
(8S,9S,10R,13R,14S,17R)-17-(3-hydroxypropyl)-10,13-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one
CID 148548021

Frequently Asked Questions

What is the IUPAC name of 4-[(8S,9S,10R,13S,14S,16S,17S)-16-(hydroxymethyl)-10,13-dimethyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]-4-oxobutanoic acid?
The IUPAC name of 4-[(8S,9S,10R,13S,14S,16S,17S)-16-(hydroxymethyl)-10,13-dimethyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]-4-oxobutanoic acid (CID 70125350) is 4-[(8S,9S,10R,13S,14S,16S,17S)-16-(hydroxymethyl)-10,13-dimethyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]-4-oxobutanoic acid.
What is the SMILES notation for 4-[(8S,9S,10R,13S,14S,16S,17S)-16-(hydroxymethyl)-10,13-dimethyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]-4-oxobutanoic acid?
The canonical SMILES for 4-[(8S,9S,10R,13S,14S,16S,17S)-16-(hydroxymethyl)-10,13-dimethyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]-4-oxobutanoic acid is C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)C=C[C@@]43C)[C@@H]1C[C@H](CO)[C@@H]2C(=O)CCC(=O)O.
What is the InChIKey of 4-[(8S,9S,10R,13S,14S,16S,17S)-16-(hydroxymethyl)-10,13-dimethyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]-4-oxobutanoic acid?
The InChIKey is KKQQCZAMMLZFMG-LYVCXNTCSA-N. The full InChI is InChI=1S/C24H32O5/c1-23-9-7-16(26)12-15(23)3-4-17-18(23)8-10-24(2)19(17)11-14(13-25)22(24)20(27)5-6-21(28)29/h7,9,12,14,17-19,22,25H,3-6,8,10-11,13H2,1-2H3,(H,28,29)/t14-,17-,18+,19+,22-,23+,24+/m1/s1.
What are the key properties of 4-[(8S,9S,10R,13S,14S,16S,17S)-16-(hydroxymethyl)-10,13-dimethyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]-4-oxobutanoic acid?
4-[(8S,9S,10R,13S,14S,16S,17S)-16-(hydroxymethyl)-10,13-dimethyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]-4-oxobutanoic acid has a molecular weight of 400.52 g/mol, XLogP of 3.56, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(8S,9S,10R,13S,14S,16S,17S)-16-(hydroxymethyl)-10,13-dimethyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]-4-oxobutanoic acid is sourced from PubChem (CID 70125350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).