4-[[(2R,4aS,4bS,7R,8aS,10aR)-4a,7-dimethyl-2,3,4,4b,5,6,7,8,8a,9,10,10a-dodecahydro-1H-phenanthren-2-yl]oxy]-4-oxobutanoic acid

C20H32O4 — CID 127051544

IUPAC4-[[(2R,4aS,4bS,7R,8aS,10aR)-4a,7-dimethyl-2,3,4,4b,5,6,7,8,8a,9,10,10a-dodecahydro-1H-phenanthren-2-yl]oxy]-4-oxobutanoic acid
SMILESC[C@@H]1CC[C@H]2[C@@H](CC[C@@H]3C[C@H](OC(=O)CCC(=O)O)CC[C@@]32C)C1
InChIInChI=1S/C20H32O4/c1-13-3-6-17-14(11-13)4-5-15-12-16(9-10-20(15,17)2)24-19(23)8-7-18(21)22/h13-17H,3-12H2,1-2H3,(H,21,22)/t13-,14+,15-,16-,17+,20+/m1/s1
InChIKeySQMULUMIKGAUHR-IRODIIKFSA-N
MW336.47 g/mol
LogP4.42
Rot. Bonds4

About 4-[[(2R,4aS,4bS,7R,8aS,10aR)-4a,7-dimethyl-2,3,4,4b,5,6,7,8,8a,9,10,10a-dodecahydro-1H-phenanthren-2-yl]oxy]-4-oxobutanoic acid

4-[[(2R,4aS,4bS,7R,8aS,10aR)-4a,7-dimethyl-2,3,4,4b,5,6,7,8,8a,9,10,10a-dodecahydro-1H-phenanthren-2-yl]oxy]-4-oxobutanoic acid (PubChem CID 127051544) has the molecular formula C20H32O4 and a molecular weight of 336.47 g/mol. Its IUPAC name is 4-[[(2R,4aS,4bS,7R,8aS,10aR)-4a,7-dimethyl-2,3,4,4b,5,6,7,8,8a,9,10,10a-dodecahydro-1H-phenanthren-2-yl]oxy]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[[(2R,4aS,4bS,7R,8aS,10aR)-4a,7-dimethyl-2,3,4,4b,5,6,7,8,8a,9,10,10a-dodecahydro-1H-phenanthren-2-yl]oxy]-4-oxobutanoic acid
PubChem CID127051544
Molecular FormulaC20H32O4
Molecular Weight336.47 g/mol
Exact Mass336.23
IUPAC Name4-[[(2R,4aS,4bS,7R,8aS,10aR)-4a,7-dimethyl-2,3,4,4b,5,6,7,8,8a,9,10,10a-dodecahydro-1H-phenanthren-2-yl]oxy]-4-oxobutanoic acid
SMILESC[C@@H]1CC[C@H]2[C@@H](CC[C@@H]3C[C@H](OC(=O)CCC(=O)O)CC[C@@]32C)C1
InChIInChI=1S/C20H32O4/c1-13-3-6-17-14(11-13)4-5-15-12-16(9-10-20(15,17)2)24-19(23)8-7-18(21)22/h13-17H,3-12H2,1-2H3,(H,21,22)/t13-,14+,15-,16-,17+,20+/m1/s1
InChIKeySQMULUMIKGAUHR-IRODIIKFSA-N
XLogP4.42
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.47
LogP ≤ 54.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 4-[[(2R,4aS,4bS,7R,8aS,10aR)-4a,7-dimethyl-2,3,4,4b,5,6,7,8,8a,9,10,10a-dodecahydro-1H-phenanthren-2-yl]oxy]-4-oxobutanoic acid with MolForge

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Related Compounds

4-[[(8R,9S,10S,13S,14S,17Z)-17-hydroxyimino-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-yl]oxy]-4-oxobutanoic acid
CID 20845537
4-[[(3S,5S,8S,9S,10S,13S,14S)-17-acetyl-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-4-oxobutanoic acid
CID 11874150
4-[[(3R,5S,8S,9S,10S,13S,14S,17S)-17-acetyl-10,13-dimethyl-11-oxo-1,2,3,4,5,6,7,8,9,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]oxy]-4-oxobutanoic acid
CID 99568259
4-[[(10S,13R)-10,13-dimethyl-17-[5-[(2-methylpropan-2-yl)oxy]-5-oxopentan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-4-oxobutanoic acid
CID 25008090
4-[[(3R,5R,8R,9S,10S,12S,13S,14R,17S)-12-hydroxy-17-[(2R)-5-methoxy-5-oxopentan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-4-oxobutanoic acid
CID 125031902
4-[[(5R,8R,9S,10S,13S,14S,17S)-3-[tert-butyl(dimethyl)silyl]oxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]oxy]-4-oxobutanoic acid
CID 174093594
7-[[(3R,5R,8R,9S,10S,13S,14S)-10,13-dimethyl-17-methylidene-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-yl]oxy]-7-oxoheptanoic acid
CID 130339203
4-[[(3S,5S,8R,9S,10S,12S,13S,14S,17R)-12,14-dihydroxy-10,13-dimethyl-17-(5-oxo-2H-furan-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]oxy]-4-oxobutanoic acid
CID 51722224
4-[[7,11-dimethyl-6-(6-oxopyran-3-yl)-3-oxapentacyclo[8.8.0.02,4.02,7.011,16]octadecan-14-yl]oxy]-4-oxobutanoic acid
CID 162962368
(4S)-4-amino-5-oxo-5-[[(3R,5R,8S,9S,10S,13R,14S,17S)-10,13,17-trimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]pentanoic acid
CID 130339205
4-[[(9S)-16-(3-carboxypropanoyloxy)-14-hydroxy-10,13-dimethyl-17-(5-oxo-2H-furan-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]oxy]-4-oxobutanoic acid
CID 46494891
4-[[(3R,5R,8R,9S,10S,12S,13S,14S,17S)-12-hydroxy-17-methoxycarbonyl-10,13-dimethyl-7-oxo-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]oxy]-4-oxobutanoic acid
CID 99571825

Frequently Asked Questions

What is the IUPAC name of 4-[[(2R,4aS,4bS,7R,8aS,10aR)-4a,7-dimethyl-2,3,4,4b,5,6,7,8,8a,9,10,10a-dodecahydro-1H-phenanthren-2-yl]oxy]-4-oxobutanoic acid?
The IUPAC name of 4-[[(2R,4aS,4bS,7R,8aS,10aR)-4a,7-dimethyl-2,3,4,4b,5,6,7,8,8a,9,10,10a-dodecahydro-1H-phenanthren-2-yl]oxy]-4-oxobutanoic acid (CID 127051544) is 4-[[(2R,4aS,4bS,7R,8aS,10aR)-4a,7-dimethyl-2,3,4,4b,5,6,7,8,8a,9,10,10a-dodecahydro-1H-phenanthren-2-yl]oxy]-4-oxobutanoic acid.
What is the SMILES notation for 4-[[(2R,4aS,4bS,7R,8aS,10aR)-4a,7-dimethyl-2,3,4,4b,5,6,7,8,8a,9,10,10a-dodecahydro-1H-phenanthren-2-yl]oxy]-4-oxobutanoic acid?
The canonical SMILES for 4-[[(2R,4aS,4bS,7R,8aS,10aR)-4a,7-dimethyl-2,3,4,4b,5,6,7,8,8a,9,10,10a-dodecahydro-1H-phenanthren-2-yl]oxy]-4-oxobutanoic acid is C[C@@H]1CC[C@H]2[C@@H](CC[C@@H]3C[C@H](OC(=O)CCC(=O)O)CC[C@@]32C)C1.
What is the InChIKey of 4-[[(2R,4aS,4bS,7R,8aS,10aR)-4a,7-dimethyl-2,3,4,4b,5,6,7,8,8a,9,10,10a-dodecahydro-1H-phenanthren-2-yl]oxy]-4-oxobutanoic acid?
The InChIKey is SQMULUMIKGAUHR-IRODIIKFSA-N. The full InChI is InChI=1S/C20H32O4/c1-13-3-6-17-14(11-13)4-5-15-12-16(9-10-20(15,17)2)24-19(23)8-7-18(21)22/h13-17H,3-12H2,1-2H3,(H,21,22)/t13-,14+,15-,16-,17+,20+/m1/s1.
What are the key properties of 4-[[(2R,4aS,4bS,7R,8aS,10aR)-4a,7-dimethyl-2,3,4,4b,5,6,7,8,8a,9,10,10a-dodecahydro-1H-phenanthren-2-yl]oxy]-4-oxobutanoic acid?
4-[[(2R,4aS,4bS,7R,8aS,10aR)-4a,7-dimethyl-2,3,4,4b,5,6,7,8,8a,9,10,10a-dodecahydro-1H-phenanthren-2-yl]oxy]-4-oxobutanoic acid has a molecular weight of 336.47 g/mol, XLogP of 4.42, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(2R,4aS,4bS,7R,8aS,10aR)-4a,7-dimethyl-2,3,4,4b,5,6,7,8,8a,9,10,10a-dodecahydro-1H-phenanthren-2-yl]oxy]-4-oxobutanoic acid is sourced from PubChem (CID 127051544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).