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

C22H36O5 — CID 127052772

IUPAC4-[[(2R,4aS,4bS,7S,8aS,10aR)-7-(methoxymethyl)-4a,7-dimethyl-1,2,3,4,4b,5,6,8,8a,9,10,10a-dodecahydrophenanthren-2-yl]oxy]-4-oxobutanoic acid
SMILESCOC[C@@]1(C)CC[C@H]2[C@@H](CC[C@@H]3C[C@H](OC(=O)CCC(=O)O)CC[C@@]32C)C1
InChIInChI=1S/C22H36O5/c1-21(14-26-3)10-9-18-15(13-21)4-5-16-12-17(8-11-22(16,18)2)27-20(25)7-6-19(23)24/h15-18H,4-14H2,1-3H3,(H,23,24)/t15-,16+,17+,18-,21-,22-/m0/s1
InChIKeyRNFWTYRCQRDWAH-MVCAKEEGSA-N
MW380.53 g/mol
LogP4.43
Rot. Bonds6

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

4-[[(2R,4aS,4bS,7S,8aS,10aR)-7-(methoxymethyl)-4a,7-dimethyl-1,2,3,4,4b,5,6,8,8a,9,10,10a-dodecahydrophenanthren-2-yl]oxy]-4-oxobutanoic acid (PubChem CID 127052772) has the molecular formula C22H36O5 and a molecular weight of 380.53 g/mol. Its IUPAC name is 4-[[(2R,4aS,4bS,7S,8aS,10aR)-7-(methoxymethyl)-4a,7-dimethyl-1,2,3,4,4b,5,6,8,8a,9,10,10a-dodecahydrophenanthren-2-yl]oxy]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[[(2R,4aS,4bS,7S,8aS,10aR)-7-(methoxymethyl)-4a,7-dimethyl-1,2,3,4,4b,5,6,8,8a,9,10,10a-dodecahydrophenanthren-2-yl]oxy]-4-oxobutanoic acid
PubChem CID127052772
Molecular FormulaC22H36O5
Molecular Weight380.53 g/mol
Exact Mass380.26
IUPAC Name4-[[(2R,4aS,4bS,7S,8aS,10aR)-7-(methoxymethyl)-4a,7-dimethyl-1,2,3,4,4b,5,6,8,8a,9,10,10a-dodecahydrophenanthren-2-yl]oxy]-4-oxobutanoic acid
SMILESCOC[C@@]1(C)CC[C@H]2[C@@H](CC[C@@H]3C[C@H](OC(=O)CCC(=O)O)CC[C@@]32C)C1
InChIInChI=1S/C22H36O5/c1-21(14-26-3)10-9-18-15(13-21)4-5-16-12-17(8-11-22(16,18)2)27-20(25)7-6-19(23)24/h15-18H,4-14H2,1-3H3,(H,23,24)/t15-,16+,17+,18-,21-,22-/m0/s1
InChIKeyRNFWTYRCQRDWAH-MVCAKEEGSA-N
XLogP4.43
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.53
LogP ≤ 54.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

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Frequently Asked Questions

What is the IUPAC name of 4-[[(2R,4aS,4bS,7S,8aS,10aR)-7-(methoxymethyl)-4a,7-dimethyl-1,2,3,4,4b,5,6,8,8a,9,10,10a-dodecahydrophenanthren-2-yl]oxy]-4-oxobutanoic acid?
The IUPAC name of 4-[[(2R,4aS,4bS,7S,8aS,10aR)-7-(methoxymethyl)-4a,7-dimethyl-1,2,3,4,4b,5,6,8,8a,9,10,10a-dodecahydrophenanthren-2-yl]oxy]-4-oxobutanoic acid (CID 127052772) is 4-[[(2R,4aS,4bS,7S,8aS,10aR)-7-(methoxymethyl)-4a,7-dimethyl-1,2,3,4,4b,5,6,8,8a,9,10,10a-dodecahydrophenanthren-2-yl]oxy]-4-oxobutanoic acid.
What is the SMILES notation for 4-[[(2R,4aS,4bS,7S,8aS,10aR)-7-(methoxymethyl)-4a,7-dimethyl-1,2,3,4,4b,5,6,8,8a,9,10,10a-dodecahydrophenanthren-2-yl]oxy]-4-oxobutanoic acid?
The canonical SMILES for 4-[[(2R,4aS,4bS,7S,8aS,10aR)-7-(methoxymethyl)-4a,7-dimethyl-1,2,3,4,4b,5,6,8,8a,9,10,10a-dodecahydrophenanthren-2-yl]oxy]-4-oxobutanoic acid is COC[C@@]1(C)CC[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,7S,8aS,10aR)-7-(methoxymethyl)-4a,7-dimethyl-1,2,3,4,4b,5,6,8,8a,9,10,10a-dodecahydrophenanthren-2-yl]oxy]-4-oxobutanoic acid?
The InChIKey is RNFWTYRCQRDWAH-MVCAKEEGSA-N. The full InChI is InChI=1S/C22H36O5/c1-21(14-26-3)10-9-18-15(13-21)4-5-16-12-17(8-11-22(16,18)2)27-20(25)7-6-19(23)24/h15-18H,4-14H2,1-3H3,(H,23,24)/t15-,16+,17+,18-,21-,22-/m0/s1.
What are the key properties of 4-[[(2R,4aS,4bS,7S,8aS,10aR)-7-(methoxymethyl)-4a,7-dimethyl-1,2,3,4,4b,5,6,8,8a,9,10,10a-dodecahydrophenanthren-2-yl]oxy]-4-oxobutanoic acid?
4-[[(2R,4aS,4bS,7S,8aS,10aR)-7-(methoxymethyl)-4a,7-dimethyl-1,2,3,4,4b,5,6,8,8a,9,10,10a-dodecahydrophenanthren-2-yl]oxy]-4-oxobutanoic acid has a molecular weight of 380.53 g/mol, XLogP of 4.43, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(2R,4aS,4bS,7S,8aS,10aR)-7-(methoxymethyl)-4a,7-dimethyl-1,2,3,4,4b,5,6,8,8a,9,10,10a-dodecahydrophenanthren-2-yl]oxy]-4-oxobutanoic acid is sourced from PubChem (CID 127052772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).