4-[(8S,9S,10R,13S,14S)-2,3-dihydroxy-10,13-dimethyl-1-oxo-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-17-yl]-4-oxobutanoic acid

C23H28O6 — CID 70365046

IUPAC4-[(8S,9S,10R,13S,14S)-2,3-dihydroxy-10,13-dimethyl-1-oxo-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-17-yl]-4-oxobutanoic acid
SMILESC[C@]12C(=O)C(O)=C(O)C=C1CC[C@@H]1[C@@H]2CC[C@]2(C)C(C(=O)CCC(=O)O)=CC[C@@H]12
InChIInChI=1S/C23H28O6/c1-22-10-9-15-13(14(22)5-6-16(22)17(24)7-8-19(26)27)4-3-12-11-18(25)20(28)21(29)23(12,15)2/h6,11,13-15,25,28H,3-5,7-10H2,1-2H3,(H,26,27)/t13-,14-,15-,22-,23-/m0/s1
InChIKeyDEAHSHVRGUICOM-SKIZLUBNSA-N
MW400.47 g/mol
LogP4.04
Rot. Bonds4

About 4-[(8S,9S,10R,13S,14S)-2,3-dihydroxy-10,13-dimethyl-1-oxo-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-17-yl]-4-oxobutanoic acid

4-[(8S,9S,10R,13S,14S)-2,3-dihydroxy-10,13-dimethyl-1-oxo-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-17-yl]-4-oxobutanoic acid (PubChem CID 70365046) has the molecular formula C23H28O6 and a molecular weight of 400.47 g/mol. Its IUPAC name is 4-[(8S,9S,10R,13S,14S)-2,3-dihydroxy-10,13-dimethyl-1-oxo-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-17-yl]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[(8S,9S,10R,13S,14S)-2,3-dihydroxy-10,13-dimethyl-1-oxo-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-17-yl]-4-oxobutanoic acid
PubChem CID70365046
Molecular FormulaC23H28O6
Molecular Weight400.47 g/mol
Exact Mass400.19
IUPAC Name4-[(8S,9S,10R,13S,14S)-2,3-dihydroxy-10,13-dimethyl-1-oxo-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-17-yl]-4-oxobutanoic acid
SMILESC[C@]12C(=O)C(O)=C(O)C=C1CC[C@@H]1[C@@H]2CC[C@]2(C)C(C(=O)CCC(=O)O)=CC[C@@H]12
InChIInChI=1S/C23H28O6/c1-22-10-9-15-13(14(22)5-6-16(22)17(24)7-8-19(26)27)4-3-12-11-18(25)20(28)21(29)23(12,15)2/h6,11,13-15,25,28H,3-5,7-10H2,1-2H3,(H,26,27)/t13-,14-,15-,22-,23-/m0/s1
InChIKeyDEAHSHVRGUICOM-SKIZLUBNSA-N
XLogP4.04
TPSA111.90 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.47
LogP ≤ 54.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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

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Related Compounds

(8S,9S,10R,13S,14S,17R)-17-acetyl-2,3-dihydroxy-10,13-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-1-one
CID 22798573
(8R,9S,10R,13S,14S)-10,13-dimethyl-17-propanoyl-1,2,6,7,8,9,11,12,14,15-decahydrocyclopenta[a]phenanthren-3-one
CID 11809569
methyl 2-[(8S,9S,10R,13S,14S,17S)-2,3-dihydroxy-10,13-dimethyl-1-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]-2-oxoacetate
CID 70467836
(8S,9S,10R,13S,14S,16R,17S)-2,3-dihydroxy-10,13,16-trimethyl-17-(1-phenoxyethenyl)-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-1-one
CID 70400969
[2-[(1S,2R,11S,12S,16S)-2,16-dimethyl-6-oxo-4-oxapentacyclo[9.7.0.02,8.03,5.012,16]octadeca-7,14-dien-15-yl]-2-oxoethyl] acetate
CID 88652453
(8S,9S,10R,13S,14S)-10,13-dimethyl-17-(2-phenoxyacetyl)-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-3-one
CID 57226389
(8R,9S,10R,13S,14S)-10,13-dimethyl-17-(2-phenylmethoxyacetyl)-1,2,6,7,8,9,11,12,14,15-decahydrocyclopenta[a]phenanthren-3-one
CID 18600039
acetic acid;(8R,9S,10R,13S,14S)-17-[(E)-N-hydroxy-C-methylcarbonimidoyl]-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15-decahydrocyclopenta[a]phenanthren-3-one
CID 129057068
2-[(8S,9S,10R,13S,14S,17R)-3,17-dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-1-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-16-yl]acetic acid
CID 70235412
(8R,9S,10S,13S,14S)-17-(2-bromoacetyl)-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15-dodecahydrocyclopenta[a]phenanthren-3-one
CID 163719500
17-acetyl-10,13-dimethyl-1,2,4,7,8,9,11,12,14,15-decahydrocyclopenta[a]phenanthren-3-one
CID 90949496
(8S,9S,10R,13R,14S,16R)-3-hydroxy-10,13,16-trimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-1-one
CID 69116978

Frequently Asked Questions

What is the IUPAC name of 4-[(8S,9S,10R,13S,14S)-2,3-dihydroxy-10,13-dimethyl-1-oxo-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-17-yl]-4-oxobutanoic acid?
The IUPAC name of 4-[(8S,9S,10R,13S,14S)-2,3-dihydroxy-10,13-dimethyl-1-oxo-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-17-yl]-4-oxobutanoic acid (CID 70365046) is 4-[(8S,9S,10R,13S,14S)-2,3-dihydroxy-10,13-dimethyl-1-oxo-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-17-yl]-4-oxobutanoic acid.
What is the SMILES notation for 4-[(8S,9S,10R,13S,14S)-2,3-dihydroxy-10,13-dimethyl-1-oxo-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-17-yl]-4-oxobutanoic acid?
The canonical SMILES for 4-[(8S,9S,10R,13S,14S)-2,3-dihydroxy-10,13-dimethyl-1-oxo-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-17-yl]-4-oxobutanoic acid is C[C@]12C(=O)C(O)=C(O)C=C1CC[C@@H]1[C@@H]2CC[C@]2(C)C(C(=O)CCC(=O)O)=CC[C@@H]12.
What is the InChIKey of 4-[(8S,9S,10R,13S,14S)-2,3-dihydroxy-10,13-dimethyl-1-oxo-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-17-yl]-4-oxobutanoic acid?
The InChIKey is DEAHSHVRGUICOM-SKIZLUBNSA-N. The full InChI is InChI=1S/C23H28O6/c1-22-10-9-15-13(14(22)5-6-16(22)17(24)7-8-19(26)27)4-3-12-11-18(25)20(28)21(29)23(12,15)2/h6,11,13-15,25,28H,3-5,7-10H2,1-2H3,(H,26,27)/t13-,14-,15-,22-,23-/m0/s1.
What are the key properties of 4-[(8S,9S,10R,13S,14S)-2,3-dihydroxy-10,13-dimethyl-1-oxo-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-17-yl]-4-oxobutanoic acid?
4-[(8S,9S,10R,13S,14S)-2,3-dihydroxy-10,13-dimethyl-1-oxo-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-17-yl]-4-oxobutanoic acid has a molecular weight of 400.47 g/mol, XLogP of 4.04, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(8S,9S,10R,13S,14S)-2,3-dihydroxy-10,13-dimethyl-1-oxo-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-17-yl]-4-oxobutanoic acid is sourced from PubChem (CID 70365046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).