2-[4-[[(1S,10S,12R,17S)-5,9,9-trimethyl-8,18-dioxa-14-azatetracyclo[8.8.0.02,7.012,17]octadeca-2(7),3,5-trien-14-yl]methyl]phenoxy]acetic acid

C27H33NO5 — CID 110147865

IUPAC2-[4-[[(1S,10S,12R,17S)-5,9,9-trimethyl-8,18-dioxa-14-azatetracyclo[8.8.0.02,7.012,17]octadeca-2(7),3,5-trien-14-yl]methyl]phenoxy]acetic acid
SMILESCc1ccc2c(c1)OC(C)(C)[C@H]1C[C@@H]3CN(Cc4ccc(OCC(=O)O)cc4)CC[C@@H]3O[C@H]21
InChIInChI=1S/C27H33NO5/c1-17-4-9-21-24(12-17)33-27(2,3)22-13-19-15-28(11-10-23(19)32-26(21)22)14-18-5-7-20(8-6-18)31-16-25(29)30/h4-9,12,19,22-23,26H,10-11,13-16H2,1-3H3,(H,29,30)/t19-,22+,23+,26-/m1/s1
InChIKeyREAUWGMXGOHQOC-WVIBYCHQSA-N
MW451.56 g/mol
LogP4.60
Rot. Bonds5

About 2-[4-[[(1S,10S,12R,17S)-5,9,9-trimethyl-8,18-dioxa-14-azatetracyclo[8.8.0.02,7.012,17]octadeca-2(7),3,5-trien-14-yl]methyl]phenoxy]acetic acid

2-[4-[[(1S,10S,12R,17S)-5,9,9-trimethyl-8,18-dioxa-14-azatetracyclo[8.8.0.02,7.012,17]octadeca-2(7),3,5-trien-14-yl]methyl]phenoxy]acetic acid (PubChem CID 110147865) has the molecular formula C27H33NO5 and a molecular weight of 451.56 g/mol. Its IUPAC name is 2-[4-[[(1S,10S,12R,17S)-5,9,9-trimethyl-8,18-dioxa-14-azatetracyclo[8.8.0.02,7.012,17]octadeca-2(7),3,5-trien-14-yl]methyl]phenoxy]acetic acid.

Molecular Properties

Compound Name2-[4-[[(1S,10S,12R,17S)-5,9,9-trimethyl-8,18-dioxa-14-azatetracyclo[8.8.0.02,7.012,17]octadeca-2(7),3,5-trien-14-yl]methyl]phenoxy]acetic acid
PubChem CID110147865
Molecular FormulaC27H33NO5
Molecular Weight451.56 g/mol
Exact Mass451.24
IUPAC Name2-[4-[[(1S,10S,12R,17S)-5,9,9-trimethyl-8,18-dioxa-14-azatetracyclo[8.8.0.02,7.012,17]octadeca-2(7),3,5-trien-14-yl]methyl]phenoxy]acetic acid
SMILESCc1ccc2c(c1)OC(C)(C)[C@H]1C[C@@H]3CN(Cc4ccc(OCC(=O)O)cc4)CC[C@@H]3O[C@H]21
InChIInChI=1S/C27H33NO5/c1-17-4-9-21-24(12-17)33-27(2,3)22-13-19-15-28(11-10-23(19)32-26(21)22)14-18-5-7-20(8-6-18)31-16-25(29)30/h4-9,12,19,22-23,26H,10-11,13-16H2,1-3H3,(H,29,30)/t19-,22+,23+,26-/m1/s1
InChIKeyREAUWGMXGOHQOC-WVIBYCHQSA-N
XLogP4.60
TPSA68.23 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.56
LogP ≤ 54.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-[4-[[(1S,10S,12R,17S)-5,9,9-trimethyl-8,18-dioxa-14-azatetracyclo[8.8.0.02,7.012,17]octadeca-2(7),3,5-trien-14-yl]methyl]phenoxy]acetic 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

3-[[(1R,10R,12R,17R)-5-hydroxy-9,9-dimethyl-8,18-dioxa-14-azatetracyclo[8.8.0.02,7.012,17]octadeca-2(7),3,5-trien-14-yl]methyl]benzoic acid
CID 110147665
3,3-dimethyl-5-oxo-5-[(1R,10R,12S,17R)-5,9,9-trimethyl-8,18-dioxa-14-azatetracyclo[8.8.0.02,7.012,17]octadeca-2(7),3,5-trien-14-yl]pentanoic acid
CID 110147784
4-[[(1R,10R,12R,17R)-6-ethoxy-9,9-dimethyl-8,18-dioxa-14-azatetracyclo[8.8.0.02,7.012,17]octadeca-2(7),3,5-trien-14-yl]methyl]benzoic acid
CID 110147688
2-[4-[[(1S,10S,12S,17S)-9,9-dimethyl-8,18-dioxa-13-azatetracyclo[8.8.0.02,7.012,17]octadeca-2,4,6-trien-13-yl]methyl]phenoxy]acetic acid
CID 110147854
2-[(1R,10R,12R,17R)-4-chloro-9,9-dimethyl-8,18-dioxa-14-azatetracyclo[8.8.0.02,7.012,17]octadeca-2(7),3,5-trien-14-yl]acetic acid
CID 110147553
(2R)-2-amino-3-methyl-1-[(1R,10R,12S,17R)-5,9,9-trimethyl-8,18-dioxa-14-azatetracyclo[8.8.0.02,7.012,17]octadeca-2(7),3,5-trien-14-yl]butan-1-one
CID 110144389
N-[(2S)-3-[(2-methylpropan-2-yl)oxy]-1-oxo-1-[(1S,10S,12R,17S)-5,9,9-trimethyl-8,18-dioxa-14-azatetracyclo[8.8.0.02,7.012,17]octadeca-2(7),3,5-trien-14-yl]propan-2-yl]acetamide
CID 110144500
2-[2-[(1S,10S,12R,17S)-9,9-dimethyl-8,18-dioxa-14-azatetracyclo[8.8.0.02,7.012,17]octadeca-2,4,6-triene-14-carbonyl]phenoxy]acetic acid
CID 110148029
5-[(1R,10R,12S,17R)-5-methoxy-9,9-dimethyl-8,18-dioxa-14-azatetracyclo[8.8.0.02,7.012,17]octadeca-2(7),3,5-trien-14-yl]-3,3-dimethyl-5-oxopentanoic acid
CID 110157192
2-[2-[(1R,10R,12S,17R)-9,9-dimethyl-8,18-dioxa-14-azatetracyclo[8.8.0.02,7.012,17]octadeca-2,4,6-trien-14-yl]-2-oxoethoxy]acetic acid
CID 110160232
2-[4-[[(1R,10R,12R,17R)-6-hydroxy-9,9-dimethyl-8,18-dioxa-13-azatetracyclo[8.8.0.02,7.012,17]octadeca-2(7),3,5-trien-13-yl]methyl]phenoxy]acetic acid
CID 129456687
2-[3-[(1R,10R,12R,17R)-6-ethoxy-9,9-dimethyl-8,18-dioxa-14-azatetracyclo[8.8.0.02,7.012,17]octadeca-2(7),3,5-triene-14-carbonyl]phenoxy]acetic acid
CID 110147979

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[(1S,10S,12R,17S)-5,9,9-trimethyl-8,18-dioxa-14-azatetracyclo[8.8.0.02,7.012,17]octadeca-2(7),3,5-trien-14-yl]methyl]phenoxy]acetic acid?
The IUPAC name of 2-[4-[[(1S,10S,12R,17S)-5,9,9-trimethyl-8,18-dioxa-14-azatetracyclo[8.8.0.02,7.012,17]octadeca-2(7),3,5-trien-14-yl]methyl]phenoxy]acetic acid (CID 110147865) is 2-[4-[[(1S,10S,12R,17S)-5,9,9-trimethyl-8,18-dioxa-14-azatetracyclo[8.8.0.02,7.012,17]octadeca-2(7),3,5-trien-14-yl]methyl]phenoxy]acetic acid.
What is the SMILES notation for 2-[4-[[(1S,10S,12R,17S)-5,9,9-trimethyl-8,18-dioxa-14-azatetracyclo[8.8.0.02,7.012,17]octadeca-2(7),3,5-trien-14-yl]methyl]phenoxy]acetic acid?
The canonical SMILES for 2-[4-[[(1S,10S,12R,17S)-5,9,9-trimethyl-8,18-dioxa-14-azatetracyclo[8.8.0.02,7.012,17]octadeca-2(7),3,5-trien-14-yl]methyl]phenoxy]acetic acid is Cc1ccc2c(c1)OC(C)(C)[C@H]1C[C@@H]3CN(Cc4ccc(OCC(=O)O)cc4)CC[C@@H]3O[C@H]21.
What is the InChIKey of 2-[4-[[(1S,10S,12R,17S)-5,9,9-trimethyl-8,18-dioxa-14-azatetracyclo[8.8.0.02,7.012,17]octadeca-2(7),3,5-trien-14-yl]methyl]phenoxy]acetic acid?
The InChIKey is REAUWGMXGOHQOC-WVIBYCHQSA-N. The full InChI is InChI=1S/C27H33NO5/c1-17-4-9-21-24(12-17)33-27(2,3)22-13-19-15-28(11-10-23(19)32-26(21)22)14-18-5-7-20(8-6-18)31-16-25(29)30/h4-9,12,19,22-23,26H,10-11,13-16H2,1-3H3,(H,29,30)/t19-,22+,23+,26-/m1/s1.
What are the key properties of 2-[4-[[(1S,10S,12R,17S)-5,9,9-trimethyl-8,18-dioxa-14-azatetracyclo[8.8.0.02,7.012,17]octadeca-2(7),3,5-trien-14-yl]methyl]phenoxy]acetic acid?
2-[4-[[(1S,10S,12R,17S)-5,9,9-trimethyl-8,18-dioxa-14-azatetracyclo[8.8.0.02,7.012,17]octadeca-2(7),3,5-trien-14-yl]methyl]phenoxy]acetic acid has a molecular weight of 451.56 g/mol, XLogP of 4.60, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[(1S,10S,12R,17S)-5,9,9-trimethyl-8,18-dioxa-14-azatetracyclo[8.8.0.02,7.012,17]octadeca-2(7),3,5-trien-14-yl]methyl]phenoxy]acetic acid is sourced from PubChem (CID 110147865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).