2-[[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]acetyl]amino]benzoic acid

C25H28N2O6 — CID 110147929

IUPAC2-[[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]acetyl]amino]benzoic acid
SMILESCC1(C)Oc2c(O)cccc2[C@H]2O[C@H]3CCN(CC(=O)Nc4ccccc4C(=O)O)[C@@H]3C[C@@H]21
InChIInChI=1S/C25H28N2O6/c1-25(2)16-12-18-20(32-22(16)15-7-5-9-19(28)23(15)33-25)10-11-27(18)13-21(29)26-17-8-4-3-6-14(17)24(30)31/h3-9,16,18,20,22,28H,10-13H2,1-2H3,(H,26,29)(H,30,31)/t16-,18+,20-,22+/m0/s1
InChIKeyFGMNNDBPSMKCHT-PBNJOUANSA-N
MW452.51 g/mol
LogP3.42
Rot. Bonds4

About 2-[[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]acetyl]amino]benzoic acid

2-[[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]acetyl]amino]benzoic acid (PubChem CID 110147929) has the molecular formula C25H28N2O6 and a molecular weight of 452.51 g/mol. Its IUPAC name is 2-[[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]acetyl]amino]benzoic acid.

Molecular Properties

Compound Name2-[[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]acetyl]amino]benzoic acid
PubChem CID110147929
Molecular FormulaC25H28N2O6
Molecular Weight452.51 g/mol
Exact Mass452.19
IUPAC Name2-[[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]acetyl]amino]benzoic acid
SMILESCC1(C)Oc2c(O)cccc2[C@H]2O[C@H]3CCN(CC(=O)Nc4ccccc4C(=O)O)[C@@H]3C[C@@H]21
InChIInChI=1S/C25H28N2O6/c1-25(2)16-12-18-20(32-22(16)15-7-5-9-19(28)23(15)33-25)10-11-27(18)13-21(29)26-17-8-4-3-6-14(17)24(30)31/h3-9,16,18,20,22,28H,10-13H2,1-2H3,(H,26,29)(H,30,31)/t16-,18+,20-,22+/m0/s1
InChIKeyFGMNNDBPSMKCHT-PBNJOUANSA-N
XLogP3.42
TPSA108.33 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.51
LogP ≤ 53.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 2-[[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]acetyl]amino]benzoic acid with MolForge

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Related Compounds

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
2-[[2-[(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]acetyl]amino]benzoic acid
CID 110147926
2-[[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 110147927
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
4-[[2-[(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]acetyl]amino]benzoic acid
CID 110147921
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
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
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
[(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
4-[5-[[(1S,10S,12R,16S)-9,9-dimethyl-8,17-dioxa-13-azatetracyclo[8.7.0.02,7.012,16]heptadeca-2,4,6-trien-13-yl]methyl]furan-2-yl]-2-hydroxybenzoic acid
CID 110166529
1-[(1R,10R,12R,16R)-9,9-dimethyl-8,17-dioxa-13-azatetracyclo[8.7.0.02,7.012,16]heptadeca-2,4,6-trien-13-yl]-2-(methylamino)ethanone
CID 110144168
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

Frequently Asked Questions

What is the IUPAC name of 2-[[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]acetyl]amino]benzoic acid?
The IUPAC name of 2-[[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]acetyl]amino]benzoic acid (CID 110147929) is 2-[[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]acetyl]amino]benzoic acid.
What is the SMILES notation for 2-[[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]acetyl]amino]benzoic acid?
The canonical SMILES for 2-[[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]acetyl]amino]benzoic acid is CC1(C)Oc2c(O)cccc2[C@H]2O[C@H]3CCN(CC(=O)Nc4ccccc4C(=O)O)[C@@H]3C[C@@H]21.
What is the InChIKey of 2-[[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]acetyl]amino]benzoic acid?
The InChIKey is FGMNNDBPSMKCHT-PBNJOUANSA-N. The full InChI is InChI=1S/C25H28N2O6/c1-25(2)16-12-18-20(32-22(16)15-7-5-9-19(28)23(15)33-25)10-11-27(18)13-21(29)26-17-8-4-3-6-14(17)24(30)31/h3-9,16,18,20,22,28H,10-13H2,1-2H3,(H,26,29)(H,30,31)/t16-,18+,20-,22+/m0/s1.
What are the key properties of 2-[[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]acetyl]amino]benzoic acid?
2-[[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]acetyl]amino]benzoic acid has a molecular weight of 452.51 g/mol, XLogP of 3.42, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[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]acetyl]amino]benzoic acid is sourced from PubChem (CID 110147929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).