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

C23H38O5 — CID 127052478

IUPAC4-[[(2R,4aS,4bS,7S,8S,8aS,10aR)-7-(methoxymethyl)-4a,7,8-trimethyl-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)[C@@H]1C
InChIInChI=1S/C23H38O5/c1-15-18-6-5-16-13-17(28-21(26)8-7-20(24)25)9-12-23(16,3)19(18)10-11-22(15,2)14-27-4/h15-19H,5-14H2,1-4H3,(H,24,25)/t15-,16+,17+,18-,19-,22+,23-/m0/s1
InChIKeyIRGDTFDMPBWMMN-NLMUFCCYSA-N
MW394.55 g/mol
LogP4.68
Rot. Bonds6

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

4-[[(2R,4aS,4bS,7S,8S,8aS,10aR)-7-(methoxymethyl)-4a,7,8-trimethyl-1,2,3,4,4b,5,6,8,8a,9,10,10a-dodecahydrophenanthren-2-yl]oxy]-4-oxobutanoic acid (PubChem CID 127052478) has the molecular formula C23H38O5 and a molecular weight of 394.55 g/mol. Its IUPAC name is 4-[[(2R,4aS,4bS,7S,8S,8aS,10aR)-7-(methoxymethyl)-4a,7,8-trimethyl-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,8S,8aS,10aR)-7-(methoxymethyl)-4a,7,8-trimethyl-1,2,3,4,4b,5,6,8,8a,9,10,10a-dodecahydrophenanthren-2-yl]oxy]-4-oxobutanoic acid
PubChem CID127052478
Molecular FormulaC23H38O5
Molecular Weight394.55 g/mol
Exact Mass394.27
IUPAC Name4-[[(2R,4aS,4bS,7S,8S,8aS,10aR)-7-(methoxymethyl)-4a,7,8-trimethyl-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)[C@@H]1C
InChIInChI=1S/C23H38O5/c1-15-18-6-5-16-13-17(28-21(26)8-7-20(24)25)9-12-23(16,3)19(18)10-11-22(15,2)14-27-4/h15-19H,5-14H2,1-4H3,(H,24,25)/t15-,16+,17+,18-,19-,22+,23-/m0/s1
InChIKeyIRGDTFDMPBWMMN-NLMUFCCYSA-N
XLogP4.68
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.55
LogP ≤ 54.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 4-[[(2R,4aS,4bS,7S,8S,8aS,10aR)-7-(methoxymethyl)-4a,7,8-trimethyl-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,8S,8aS,10aR)-7-(methoxymethyl)-4a,7,8-trimethyl-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,8S,8aS,10aR)-7-(methoxymethyl)-4a,7,8-trimethyl-1,2,3,4,4b,5,6,8,8a,9,10,10a-dodecahydrophenanthren-2-yl]oxy]-4-oxobutanoic acid (CID 127052478) is 4-[[(2R,4aS,4bS,7S,8S,8aS,10aR)-7-(methoxymethyl)-4a,7,8-trimethyl-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,8S,8aS,10aR)-7-(methoxymethyl)-4a,7,8-trimethyl-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,8S,8aS,10aR)-7-(methoxymethyl)-4a,7,8-trimethyl-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)[C@@H]1C.
What is the InChIKey of 4-[[(2R,4aS,4bS,7S,8S,8aS,10aR)-7-(methoxymethyl)-4a,7,8-trimethyl-1,2,3,4,4b,5,6,8,8a,9,10,10a-dodecahydrophenanthren-2-yl]oxy]-4-oxobutanoic acid?
The InChIKey is IRGDTFDMPBWMMN-NLMUFCCYSA-N. The full InChI is InChI=1S/C23H38O5/c1-15-18-6-5-16-13-17(28-21(26)8-7-20(24)25)9-12-23(16,3)19(18)10-11-22(15,2)14-27-4/h15-19H,5-14H2,1-4H3,(H,24,25)/t15-,16+,17+,18-,19-,22+,23-/m0/s1.
What are the key properties of 4-[[(2R,4aS,4bS,7S,8S,8aS,10aR)-7-(methoxymethyl)-4a,7,8-trimethyl-1,2,3,4,4b,5,6,8,8a,9,10,10a-dodecahydrophenanthren-2-yl]oxy]-4-oxobutanoic acid?
4-[[(2R,4aS,4bS,7S,8S,8aS,10aR)-7-(methoxymethyl)-4a,7,8-trimethyl-1,2,3,4,4b,5,6,8,8a,9,10,10a-dodecahydrophenanthren-2-yl]oxy]-4-oxobutanoic acid has a molecular weight of 394.55 g/mol, XLogP of 4.68, 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,8S,8aS,10aR)-7-(methoxymethyl)-4a,7,8-trimethyl-1,2,3,4,4b,5,6,8,8a,9,10,10a-dodecahydrophenanthren-2-yl]oxy]-4-oxobutanoic acid is sourced from PubChem (CID 127052478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).