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

C25H29NO5 — CID 110147665

IUPAC3-[[(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
SMILESCC1(C)Oc2cc(O)ccc2[C@@H]2O[C@@H]3CCN(Cc4cccc(C(=O)O)c4)C[C@H]3C[C@H]21
InChIInChI=1S/C25H29NO5/c1-25(2)20-11-17-14-26(13-15-4-3-5-16(10-15)24(28)29)9-8-21(17)30-23(20)19-7-6-18(27)12-22(19)31-25/h3-7,10,12,17,20-21,23,27H,8-9,11,13-14H2,1-2H3,(H,28,29)/t17-,20-,21-,23+/m1/s1
InChIKeyGJYUOSWLZYVSMH-TUUKDFBESA-N
MW423.51 g/mol
LogP4.23
Rot. Bonds3

About 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

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 (PubChem CID 110147665) has the molecular formula C25H29NO5 and a molecular weight of 423.51 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3-[[(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
PubChem CID110147665
Molecular FormulaC25H29NO5
Molecular Weight423.51 g/mol
Exact Mass423.20
IUPAC Name3-[[(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
SMILESCC1(C)Oc2cc(O)ccc2[C@@H]2O[C@@H]3CCN(Cc4cccc(C(=O)O)c4)C[C@H]3C[C@H]21
InChIInChI=1S/C25H29NO5/c1-25(2)20-11-17-14-26(13-15-4-3-5-16(10-15)24(28)29)9-8-21(17)30-23(20)19-7-6-18(27)12-22(19)31-25/h3-7,10,12,17,20-21,23,27H,8-9,11,13-14H2,1-2H3,(H,28,29)/t17-,20-,21-,23+/m1/s1
InChIKeyGJYUOSWLZYVSMH-TUUKDFBESA-N
XLogP4.23
TPSA79.23 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.51
LogP ≤ 54.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 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 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-[[(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
3-[[2-[(1R,10R,12R,17R)-9,9-dimethyl-8,18-dioxa-14-azatetracyclo[8.8.0.02,7.012,17]octadeca-2,4,6-trien-14-yl]acetyl]amino]benzoic acid
CID 110147946
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
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-[[(1R,10R,12R,17R)-6-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 110147719
N-[6-[(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]-6-oxohexyl]acetamide
CID 110160246
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
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
[(1R,10R,12S,16R)-4-hydroxy-9,9-dimethyl-8,17-dioxa-13-azatetracyclo[8.7.0.02,7.012,16]heptadeca-2(7),3,5-trien-13-yl]-[3-(imidazol-1-ylmethyl)phenyl]methanone
CID 110148038
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
4-[2-[(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]acetyl]-1,3-dihydroquinoxalin-2-one
CID 110148090
3-[(4-hydroxy-3,3-dimethylpiperidin-1-yl)methyl]benzoic acid
CID 112747193

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC1(C)Oc2cc(O)ccc2[C@@H]2O[C@@H]3CCN(Cc4cccc(C(=O)O)c4)C[C@H]3C[C@H]21.
What is the InChIKey of 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?
The InChIKey is GJYUOSWLZYVSMH-TUUKDFBESA-N. The full InChI is InChI=1S/C25H29NO5/c1-25(2)20-11-17-14-26(13-15-4-3-5-16(10-15)24(28)29)9-8-21(17)30-23(20)19-7-6-18(27)12-22(19)31-25/h3-7,10,12,17,20-21,23,27H,8-9,11,13-14H2,1-2H3,(H,28,29)/t17-,20-,21-,23+/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 423.51 g/mol, XLogP of 4.23, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 110147665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).