2-[(8S,9S,10R,13S,14S,17R)-1-chloro-11-hydroxy-10,13-dimethyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]propanoic acid

C22H29ClO4 — CID 57148743

IUPAC2-[(8S,9S,10R,13S,14S,17R)-1-chloro-11-hydroxy-10,13-dimethyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]propanoic acid
SMILESCC(C(=O)O)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)C=C(Cl)[C@]4(C)[C@H]3C(O)C[C@]12C
InChIInChI=1S/C22H29ClO4/c1-11(20(26)27)15-6-7-16-14-5-4-12-8-13(24)9-18(23)22(12,3)19(14)17(25)10-21(15,16)2/h8-9,11,14-17,19,25H,4-7,10H2,1-3H3,(H,26,27)/t11?,14-,15+,16-,17?,19+,21+,22+/m0/s1
InChIKeyPPHNPOGZMIHNET-ARCPALDLSA-N
MW392.92 g/mol
LogP4.17
Rot. Bonds2

About 2-[(8S,9S,10R,13S,14S,17R)-1-chloro-11-hydroxy-10,13-dimethyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]propanoic acid

2-[(8S,9S,10R,13S,14S,17R)-1-chloro-11-hydroxy-10,13-dimethyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]propanoic acid (PubChem CID 57148743) has the molecular formula C22H29ClO4 and a molecular weight of 392.92 g/mol. Its IUPAC name is 2-[(8S,9S,10R,13S,14S,17R)-1-chloro-11-hydroxy-10,13-dimethyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]propanoic acid.

Molecular Properties

Compound Name2-[(8S,9S,10R,13S,14S,17R)-1-chloro-11-hydroxy-10,13-dimethyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]propanoic acid
PubChem CID57148743
Molecular FormulaC22H29ClO4
Molecular Weight392.92 g/mol
Exact Mass392.18
IUPAC Name2-[(8S,9S,10R,13S,14S,17R)-1-chloro-11-hydroxy-10,13-dimethyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]propanoic acid
SMILESCC(C(=O)O)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)C=C(Cl)[C@]4(C)[C@H]3C(O)C[C@]12C
InChIInChI=1S/C22H29ClO4/c1-11(20(26)27)15-6-7-16-14-5-4-12-8-13(24)9-18(23)22(12,3)19(14)17(25)10-21(15,16)2/h8-9,11,14-17,19,25H,4-7,10H2,1-3H3,(H,26,27)/t11?,14-,15+,16-,17?,19+,21+,22+/m0/s1
InChIKeyPPHNPOGZMIHNET-ARCPALDLSA-N
XLogP4.17
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.92
LogP ≤ 54.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 2-[(8S,9S,10R,13S,14S,17R)-1-chloro-11-hydroxy-10,13-dimethyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]propanoic acid with MolForge

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Related Compounds

2-[(8S,9S,10R,13S,14S,17R)-11-hydroxy-10,13-dimethyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]propanoic acid
CID 22826515
2-[(8S,9S,10S,13S,14S,17R)-11-hydroxy-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]propanoic acid
CID 102064397
(8S,9S,10R,13R,14S,17R)-11-hydroxy-10,13-dimethyl-17-[(E,2R)-5-methylhex-3-en-2-yl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one
CID 162952134
(2R)-2-hydroxy-2-[(8S,9S,10R,11S,13S,14S,17S)-11-hydroxy-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]acetic acid
CID 73242225
(8R,9R,10R,11S,13R,14R,17R)-11-hydroxy-17-[(1S)-1-hydroxyethyl]-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 125027699
(8R,9R,10R,11S,13R,14R,17R)-11-hydroxy-17-[(1R)-1-hydroxyethyl]-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 125027700
2-[(8S,9S,10R,13S,14S,17R)-10,13-dimethyl-3-oxo-6,7,8,9,14,15,16,17-octahydrocyclopenta[a]phenanthren-17-yl]propanoic acid
CID 70500633
11-hydroxy-10,13-dimethyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-17-carbothioic S-acid
CID 142109511
(8S,9R,10R,11R,13R,14R,17R)-17-acetyl-11-hydroxy-10,13-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one
CID 125036668
(10R,11S,13S,17S)-17-[(dimethylamino)methyl]-11-hydroxy-10,13-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one
CID 129187261
(14S)-11-hydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one
CID 142034686
[(8S,9S,10R,11S,13S,14S,17R)-11,17-dihydroxy-17-(2-hydroxypropanoyl)-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-1-yl] acetate
CID 174646733

Frequently Asked Questions

What is the IUPAC name of 2-[(8S,9S,10R,13S,14S,17R)-1-chloro-11-hydroxy-10,13-dimethyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]propanoic acid?
The IUPAC name of 2-[(8S,9S,10R,13S,14S,17R)-1-chloro-11-hydroxy-10,13-dimethyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]propanoic acid (CID 57148743) is 2-[(8S,9S,10R,13S,14S,17R)-1-chloro-11-hydroxy-10,13-dimethyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]propanoic acid.
What is the SMILES notation for 2-[(8S,9S,10R,13S,14S,17R)-1-chloro-11-hydroxy-10,13-dimethyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]propanoic acid?
The canonical SMILES for 2-[(8S,9S,10R,13S,14S,17R)-1-chloro-11-hydroxy-10,13-dimethyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]propanoic acid is CC(C(=O)O)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)C=C(Cl)[C@]4(C)[C@H]3C(O)C[C@]12C.
What is the InChIKey of 2-[(8S,9S,10R,13S,14S,17R)-1-chloro-11-hydroxy-10,13-dimethyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]propanoic acid?
The InChIKey is PPHNPOGZMIHNET-ARCPALDLSA-N. The full InChI is InChI=1S/C22H29ClO4/c1-11(20(26)27)15-6-7-16-14-5-4-12-8-13(24)9-18(23)22(12,3)19(14)17(25)10-21(15,16)2/h8-9,11,14-17,19,25H,4-7,10H2,1-3H3,(H,26,27)/t11?,14-,15+,16-,17?,19+,21+,22+/m0/s1.
What are the key properties of 2-[(8S,9S,10R,13S,14S,17R)-1-chloro-11-hydroxy-10,13-dimethyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]propanoic acid?
2-[(8S,9S,10R,13S,14S,17R)-1-chloro-11-hydroxy-10,13-dimethyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]propanoic acid has a molecular weight of 392.92 g/mol, XLogP of 4.17, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(8S,9S,10R,13S,14S,17R)-1-chloro-11-hydroxy-10,13-dimethyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]propanoic acid is sourced from PubChem (CID 57148743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).