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

C21H30O3 — CID 2754127

IUPAC2-[(5S,10S,13S)-10,13-dimethyl-17-oxo-1,4,5,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl]acetic acid
SMILESC[C@]12CCC3C(CC[C@H]4CC(CC(=O)O)=CC[C@]34C)C1CCC2=O
InChIInChI=1S/C21H30O3/c1-20-9-7-13(12-19(23)24)11-14(20)3-4-15-16-5-6-18(22)21(16,2)10-8-17(15)20/h7,14-17H,3-6,8-12H2,1-2H3,(H,23,24)/t14-,15?,16?,17?,20-,21-/m0/s1
InChIKeyZMIHCYKKQDEVNI-GWYMSVODSA-N
MW330.47 g/mol
LogP4.61
Rot. Bonds2

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

2-[(5S,10S,13S)-10,13-dimethyl-17-oxo-1,4,5,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl]acetic acid (PubChem CID 2754127) has the molecular formula C21H30O3 and a molecular weight of 330.47 g/mol. Its IUPAC name is 2-[(5S,10S,13S)-10,13-dimethyl-17-oxo-1,4,5,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl]acetic acid.

Molecular Properties

Compound Name2-[(5S,10S,13S)-10,13-dimethyl-17-oxo-1,4,5,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl]acetic acid
PubChem CID2754127
Molecular FormulaC21H30O3
Molecular Weight330.47 g/mol
Exact Mass330.22
IUPAC Name2-[(5S,10S,13S)-10,13-dimethyl-17-oxo-1,4,5,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl]acetic acid
SMILESC[C@]12CCC3C(CC[C@H]4CC(CC(=O)O)=CC[C@]34C)C1CCC2=O
InChIInChI=1S/C21H30O3/c1-20-9-7-13(12-19(23)24)11-14(20)3-4-15-16-5-6-18(22)21(16,2)10-8-17(15)20/h7,14-17H,3-6,8-12H2,1-2H3,(H,23,24)/t14-,15?,16?,17?,20-,21-/m0/s1
InChIKeyZMIHCYKKQDEVNI-GWYMSVODSA-N
XLogP4.61
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.47
LogP ≤ 54.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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

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Related Compounds

2-[(5S,8S,9S,10S,13S,14S)-10,13-dimethyl-17-oxo-1,4,5,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl]acetate
CID 11868748
2-[(5S,8S,9R,10S,13S,14S,17S)-17-hydroxy-10,13-dimethyl-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]acetic acid
CID 11868735
(8R,9S,10S,13S,14S)-10,13-dimethyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene-3,17-dione
CID 71309683
10,13-dimethyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene-3,17-dione
CID 443
(10S,13S)-10,13-dimethyl-1,4,5,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one
CID 22849794
(8R,9S,10S,13S,14S)-10,13-dimethyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene-3,17-dione;hydrate
CID 140970819
(5S,8R,9S,10S,13S,14S)-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-one
CID 7060918
2,16-dimethyl-15-oxopentacyclo[9.7.0.02,8.04,6.012,16]octadecane-5-carboxylic acid
CID 4121542
(3S,5R,8S,9R,10S,13S,14R)-3-hydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-one
CID 129371050
(3R,5S,8R,9S,10S,13S,14S)-3-hydroxy-3,10,13-trimethyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-one
CID 10852075
(3R,5S,8R,9S,10R,13S,14R)-3-hydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-one
CID 25322973
(3R,5R,10R,13R)-3-hydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-one
CID 164643675

Frequently Asked Questions

What is the IUPAC name of 2-[(5S,10S,13S)-10,13-dimethyl-17-oxo-1,4,5,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl]acetic acid?
The IUPAC name of 2-[(5S,10S,13S)-10,13-dimethyl-17-oxo-1,4,5,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl]acetic acid (CID 2754127) is 2-[(5S,10S,13S)-10,13-dimethyl-17-oxo-1,4,5,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl]acetic acid.
What is the SMILES notation for 2-[(5S,10S,13S)-10,13-dimethyl-17-oxo-1,4,5,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl]acetic acid?
The canonical SMILES for 2-[(5S,10S,13S)-10,13-dimethyl-17-oxo-1,4,5,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl]acetic acid is C[C@]12CCC3C(CC[C@H]4CC(CC(=O)O)=CC[C@]34C)C1CCC2=O.
What is the InChIKey of 2-[(5S,10S,13S)-10,13-dimethyl-17-oxo-1,4,5,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl]acetic acid?
The InChIKey is ZMIHCYKKQDEVNI-GWYMSVODSA-N. The full InChI is InChI=1S/C21H30O3/c1-20-9-7-13(12-19(23)24)11-14(20)3-4-15-16-5-6-18(22)21(16,2)10-8-17(15)20/h7,14-17H,3-6,8-12H2,1-2H3,(H,23,24)/t14-,15?,16?,17?,20-,21-/m0/s1.
What are the key properties of 2-[(5S,10S,13S)-10,13-dimethyl-17-oxo-1,4,5,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl]acetic acid?
2-[(5S,10S,13S)-10,13-dimethyl-17-oxo-1,4,5,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl]acetic acid has a molecular weight of 330.47 g/mol, XLogP of 4.61, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5S,10S,13S)-10,13-dimethyl-17-oxo-1,4,5,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl]acetic acid is sourced from PubChem (CID 2754127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).