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

C22H32O4 — CID 173448891

IUPAC2-[(8R,9S,10R,13S,14R,17S)-17-hydroxy-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-15-yl]propanoic acid
SMILESCC(C(=O)O)C1C[C@H](O)[C@@]2(C)CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@H]12
InChIInChI=1S/C22H32O4/c1-12(20(25)26)16-11-18(24)22(3)9-7-17-15(19(16)22)5-4-13-10-14(23)6-8-21(13,17)2/h10,12,15-19,24H,4-9,11H2,1-3H3,(H,25,26)/t12?,15-,16?,17+,18+,19-,21+,22-/m1/s1
InChIKeyYLKUVGDCRPVANR-QWIVCERESA-N
MW360.49 g/mol
LogP3.83
Rot. Bonds2

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

2-[(8R,9S,10R,13S,14R,17S)-17-hydroxy-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-15-yl]propanoic acid (PubChem CID 173448891) has the molecular formula C22H32O4 and a molecular weight of 360.49 g/mol. Its IUPAC name is 2-[(8R,9S,10R,13S,14R,17S)-17-hydroxy-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-15-yl]propanoic acid.

Molecular Properties

Compound Name2-[(8R,9S,10R,13S,14R,17S)-17-hydroxy-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-15-yl]propanoic acid
PubChem CID173448891
Molecular FormulaC22H32O4
Molecular Weight360.49 g/mol
Exact Mass360.23
IUPAC Name2-[(8R,9S,10R,13S,14R,17S)-17-hydroxy-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-15-yl]propanoic acid
SMILESCC(C(=O)O)C1C[C@H](O)[C@@]2(C)CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@H]12
InChIInChI=1S/C22H32O4/c1-12(20(25)26)16-11-18(24)22(3)9-7-17-15(19(16)22)5-4-13-10-14(23)6-8-21(13,17)2/h10,12,15-19,24H,4-9,11H2,1-3H3,(H,25,26)/t12?,15-,16?,17+,18+,19-,21+,22-/m1/s1
InChIKeyYLKUVGDCRPVANR-QWIVCERESA-N
XLogP3.83
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.49
LogP ≤ 53.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(8R,9S,10R,13S,14S,15R,17S)-17-hydroxy-10,13,15-trimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 18655913
(8R,9S,10R,12S,13R,14S,15S)-12,15-dihydroxy-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 99573715
(8R,9S,10R,13S,14R,17S)-15-(aminomethyl)-17-hydroxy-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 154282157
3-[[(8R,9S,10R,13S,14S,15S,17S)-17-hydroxy-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-15-yl]sulfanyl]propanoic acid
CID 70632781
(8R,9R,10R,13S,14S,17R)-17-hydroxy-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 7985137
(8R,9S,10S,13S,14R,17S)-17-hydroxy-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 162931702
(8S,9R,10R,13R,14R,17R)-17-hydroxy-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 638016
(8R,9S,10R,13S,14S,17S)-17-hydroxy-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 6013
(8R,9S,10S,13R,14S,17S)-17-hydroxy-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 40785050
(9S,10R,13S,14S,17S)-17-hydroxy-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 135012819
(17S)-17-hydroxy-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 6432567
(10R,13S,14S,17S)-17-hydroxy-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one;methane
CID 143378704

Frequently Asked Questions

What is the IUPAC name of 2-[(8R,9S,10R,13S,14R,17S)-17-hydroxy-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-15-yl]propanoic acid?
The IUPAC name of 2-[(8R,9S,10R,13S,14R,17S)-17-hydroxy-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-15-yl]propanoic acid (CID 173448891) is 2-[(8R,9S,10R,13S,14R,17S)-17-hydroxy-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-15-yl]propanoic acid.
What is the SMILES notation for 2-[(8R,9S,10R,13S,14R,17S)-17-hydroxy-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-15-yl]propanoic acid?
The canonical SMILES for 2-[(8R,9S,10R,13S,14R,17S)-17-hydroxy-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-15-yl]propanoic acid is CC(C(=O)O)C1C[C@H](O)[C@@]2(C)CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@H]12.
What is the InChIKey of 2-[(8R,9S,10R,13S,14R,17S)-17-hydroxy-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-15-yl]propanoic acid?
The InChIKey is YLKUVGDCRPVANR-QWIVCERESA-N. The full InChI is InChI=1S/C22H32O4/c1-12(20(25)26)16-11-18(24)22(3)9-7-17-15(19(16)22)5-4-13-10-14(23)6-8-21(13,17)2/h10,12,15-19,24H,4-9,11H2,1-3H3,(H,25,26)/t12?,15-,16?,17+,18+,19-,21+,22-/m1/s1.
What are the key properties of 2-[(8R,9S,10R,13S,14R,17S)-17-hydroxy-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-15-yl]propanoic acid?
2-[(8R,9S,10R,13S,14R,17S)-17-hydroxy-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-15-yl]propanoic acid has a molecular weight of 360.49 g/mol, XLogP of 3.83, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(8R,9S,10R,13S,14R,17S)-17-hydroxy-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-15-yl]propanoic acid is sourced from PubChem (CID 173448891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).