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

C26H31NO6 — CID 129456687

IUPAC2-[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
SMILESCC1(C)Oc2c(O)cccc2[C@@H]2O[C@@H]3CCCN(Cc4ccc(OCC(=O)O)cc4)[C@@H]3C[C@H]21
InChIInChI=1S/C26H31NO6/c1-26(2)19-13-20-22(32-24(19)18-5-3-6-21(28)25(18)33-26)7-4-12-27(20)14-16-8-10-17(11-9-16)31-15-23(29)30/h3,5-6,8-11,19-20,22,24,28H,4,7,12-15H2,1-2H3,(H,29,30)/t19-,20-,22-,24+/m1/s1
InChIKeyMPZUAQAOAUSMJP-RKONGDRVSA-N
MW453.54 g/mol
LogP4.14
Rot. Bonds5

About 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

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 (PubChem CID 129456687) has the molecular formula C26H31NO6 and a molecular weight of 453.54 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[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
PubChem CID129456687
Molecular FormulaC26H31NO6
Molecular Weight453.54 g/mol
Exact Mass453.22
IUPAC Name2-[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
SMILESCC1(C)Oc2c(O)cccc2[C@@H]2O[C@@H]3CCCN(Cc4ccc(OCC(=O)O)cc4)[C@@H]3C[C@H]21
InChIInChI=1S/C26H31NO6/c1-26(2)19-13-20-22(32-24(19)18-5-3-6-21(28)25(18)33-26)7-4-12-27(20)14-16-8-10-17(11-9-16)31-15-23(29)30/h3,5-6,8-11,19-20,22,24,28H,4,7,12-15H2,1-2H3,(H,29,30)/t19-,20-,22-,24+/m1/s1
InChIKeyMPZUAQAOAUSMJP-RKONGDRVSA-N
XLogP4.14
TPSA88.46 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.54
LogP ≤ 54.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 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 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

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
4-[(1S,10S,12S,17S)-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]-4-oxobutanoic acid
CID 110157122
2-[(1S,10S,12R,16S)-6-hydroxy-9,9-dimethyl-8,17-dioxa-13-azatetracyclo[8.7.0.02,7.012,16]heptadeca-2(7),3,5-trien-13-yl]acetic acid
CID 110147562
(E)-3-[4-[[(1R,10R,12R,17R)-6-ethoxy-9,9-dimethyl-8,18-dioxa-13-azatetracyclo[8.8.0.02,7.012,17]octadeca-2(7),3,5-trien-13-yl]methyl]phenyl]prop-2-enoic acid
CID 110166556
2-[(1R,10R,12R,17R)-6-ethoxy-9,9-dimethyl-8,18-dioxa-13-azatetracyclo[8.8.0.02,7.012,17]octadeca-2(7),3,5-trien-13-yl]acetic acid
CID 110147561
[(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]-[4-(methoxymethyl)phenyl]methanone
CID 110144251
2-[2-[(1R,10R,12R,17R)-6-ethoxy-9,9-dimethyl-8,18-dioxa-13-azatetracyclo[8.8.0.02,7.012,17]octadeca-2(7),3,5-triene-13-carbonyl]phenoxy]acetic acid
CID 110148019
3-[[(1S,10S,12S,17S)-5-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]benzoic acid
CID 110157158
4-[2-[(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]acetyl]-1,3-dihydroquinoxalin-2-one
CID 110148075
5-[[(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]-2-hydroxy-3-methylbenzoic acid
CID 110147901
2-[2-[(1R,10R,12S,17R)-6-hydroxy-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 110148028
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC1(C)Oc2c(O)cccc2[C@@H]2O[C@@H]3CCCN(Cc4ccc(OCC(=O)O)cc4)[C@@H]3C[C@H]21.
What is the InChIKey of 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?
The InChIKey is MPZUAQAOAUSMJP-RKONGDRVSA-N. The full InChI is InChI=1S/C26H31NO6/c1-26(2)19-13-20-22(32-24(19)18-5-3-6-21(28)25(18)33-26)7-4-12-27(20)14-16-8-10-17(11-9-16)31-15-23(29)30/h3,5-6,8-11,19-20,22,24,28H,4,7,12-15H2,1-2H3,(H,29,30)/t19-,20-,22-,24+/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 453.54 g/mol, XLogP of 4.14, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 129456687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).