4-[[(3R,8S,9R,10S,13S,14S)-9-chloro-10,13-dimethyl-3,6,7,8,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl]oxy]-2-hydroxy-2-methyl-4-oxobutanoic acid

C24H33ClO5 — CID 54210208

IUPAC4-[[(3R,8S,9R,10S,13S,14S)-9-chloro-10,13-dimethyl-3,6,7,8,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl]oxy]-2-hydroxy-2-methyl-4-oxobutanoic acid
SMILESCC(O)(CC(=O)O[C@@H]1C=C[C@@]2(C)C(=C1)CC[C@H]1[C@@H]3CCC[C@@]3(C)CC[C@@]12Cl)C(=O)O
InChIInChI=1S/C24H33ClO5/c1-21-9-4-5-17(21)18-7-6-15-13-16(30-19(26)14-23(3,29)20(27)28)8-10-22(15,2)24(18,25)12-11-21/h8,10,13,16-18,29H,4-7,9,11-12,14H2,1-3H3,(H,27,28)/t16-,17+,18+,21+,22+,23?,24-/m1/s1
InChIKeyPVKQPFTXEAVAEG-CSAYRFTBSA-N
MW436.98 g/mol
LogP4.61
Rot. Bonds4

About 4-[[(3R,8S,9R,10S,13S,14S)-9-chloro-10,13-dimethyl-3,6,7,8,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl]oxy]-2-hydroxy-2-methyl-4-oxobutanoic acid

4-[[(3R,8S,9R,10S,13S,14S)-9-chloro-10,13-dimethyl-3,6,7,8,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl]oxy]-2-hydroxy-2-methyl-4-oxobutanoic acid (PubChem CID 54210208) has the molecular formula C24H33ClO5 and a molecular weight of 436.98 g/mol. Its IUPAC name is 4-[[(3R,8S,9R,10S,13S,14S)-9-chloro-10,13-dimethyl-3,6,7,8,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl]oxy]-2-hydroxy-2-methyl-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[[(3R,8S,9R,10S,13S,14S)-9-chloro-10,13-dimethyl-3,6,7,8,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl]oxy]-2-hydroxy-2-methyl-4-oxobutanoic acid
PubChem CID54210208
Molecular FormulaC24H33ClO5
Molecular Weight436.98 g/mol
Exact Mass436.20
IUPAC Name4-[[(3R,8S,9R,10S,13S,14S)-9-chloro-10,13-dimethyl-3,6,7,8,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl]oxy]-2-hydroxy-2-methyl-4-oxobutanoic acid
SMILESCC(O)(CC(=O)O[C@@H]1C=C[C@@]2(C)C(=C1)CC[C@H]1[C@@H]3CCC[C@@]3(C)CC[C@@]12Cl)C(=O)O
InChIInChI=1S/C24H33ClO5/c1-21-9-4-5-17(21)18-7-6-15-13-16(30-19(26)14-23(3,29)20(27)28)8-10-22(15,2)24(18,25)12-11-21/h8,10,13,16-18,29H,4-7,9,11-12,14H2,1-3H3,(H,27,28)/t16-,17+,18+,21+,22+,23?,24-/m1/s1
InChIKeyPVKQPFTXEAVAEG-CSAYRFTBSA-N
XLogP4.61
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.98
LogP ≤ 54.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 4-[[(3R,8S,9R,10S,13S,14S)-9-chloro-10,13-dimethyl-3,6,7,8,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl]oxy]-2-hydroxy-2-methyl-4-oxobutanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[[(3R,8S,9R,10S,13S,14S)-9-chloro-10,13-dimethyl-3,6,7,8,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl]oxy]-2-hydroxy-2-methyl-4-oxobutanoic acid?
The IUPAC name of 4-[[(3R,8S,9R,10S,13S,14S)-9-chloro-10,13-dimethyl-3,6,7,8,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl]oxy]-2-hydroxy-2-methyl-4-oxobutanoic acid (CID 54210208) is 4-[[(3R,8S,9R,10S,13S,14S)-9-chloro-10,13-dimethyl-3,6,7,8,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl]oxy]-2-hydroxy-2-methyl-4-oxobutanoic acid.
What is the SMILES notation for 4-[[(3R,8S,9R,10S,13S,14S)-9-chloro-10,13-dimethyl-3,6,7,8,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl]oxy]-2-hydroxy-2-methyl-4-oxobutanoic acid?
The canonical SMILES for 4-[[(3R,8S,9R,10S,13S,14S)-9-chloro-10,13-dimethyl-3,6,7,8,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl]oxy]-2-hydroxy-2-methyl-4-oxobutanoic acid is CC(O)(CC(=O)O[C@@H]1C=C[C@@]2(C)C(=C1)CC[C@H]1[C@@H]3CCC[C@@]3(C)CC[C@@]12Cl)C(=O)O.
What is the InChIKey of 4-[[(3R,8S,9R,10S,13S,14S)-9-chloro-10,13-dimethyl-3,6,7,8,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl]oxy]-2-hydroxy-2-methyl-4-oxobutanoic acid?
The InChIKey is PVKQPFTXEAVAEG-CSAYRFTBSA-N. The full InChI is InChI=1S/C24H33ClO5/c1-21-9-4-5-17(21)18-7-6-15-13-16(30-19(26)14-23(3,29)20(27)28)8-10-22(15,2)24(18,25)12-11-21/h8,10,13,16-18,29H,4-7,9,11-12,14H2,1-3H3,(H,27,28)/t16-,17+,18+,21+,22+,23?,24-/m1/s1.
What are the key properties of 4-[[(3R,8S,9R,10S,13S,14S)-9-chloro-10,13-dimethyl-3,6,7,8,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl]oxy]-2-hydroxy-2-methyl-4-oxobutanoic acid?
4-[[(3R,8S,9R,10S,13S,14S)-9-chloro-10,13-dimethyl-3,6,7,8,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl]oxy]-2-hydroxy-2-methyl-4-oxobutanoic acid has a molecular weight of 436.98 g/mol, XLogP of 4.61, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(3R,8S,9R,10S,13S,14S)-9-chloro-10,13-dimethyl-3,6,7,8,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl]oxy]-2-hydroxy-2-methyl-4-oxobutanoic acid is sourced from PubChem (CID 54210208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).