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

C26H29NO6 — CID 110148029

IUPAC2-[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
SMILESCC1(C)Oc2ccccc2[C@H]2O[C@H]3CCN(C(=O)c4ccccc4OCC(=O)O)C[C@H]3C[C@@H]21
InChIInChI=1S/C26H29NO6/c1-26(2)19-13-16-14-27(25(30)18-8-4-5-9-21(18)31-15-23(28)29)12-11-20(16)32-24(19)17-7-3-6-10-22(17)33-26/h3-10,16,19-20,24H,11-15H2,1-2H3,(H,28,29)/t16-,19+,20+,24-/m1/s1
InChIKeyQCXKQPDUIOAQMX-VUYBDXIFSA-N
MW451.52 g/mol
LogP3.93
Rot. Bonds4

About 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

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 (PubChem CID 110148029) has the molecular formula C26H29NO6 and a molecular weight of 451.52 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[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
PubChem CID110148029
Molecular FormulaC26H29NO6
Molecular Weight451.52 g/mol
Exact Mass451.20
IUPAC Name2-[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
SMILESCC1(C)Oc2ccccc2[C@H]2O[C@H]3CCN(C(=O)c4ccccc4OCC(=O)O)C[C@H]3C[C@@H]21
InChIInChI=1S/C26H29NO6/c1-26(2)19-13-16-14-27(25(30)18-8-4-5-9-21(18)31-15-23(28)29)12-11-20(16)32-24(19)17-7-3-6-10-22(17)33-26/h3-10,16,19-20,24H,11-15H2,1-2H3,(H,28,29)/t16-,19+,20+,24-/m1/s1
InChIKeyQCXKQPDUIOAQMX-VUYBDXIFSA-N
XLogP3.93
TPSA85.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.52
LogP ≤ 53.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 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 with MolForge

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Related Compounds

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-[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-[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
benzyl N-[(2S)-1-[(1S,10S,12R,17S)-9,9-dimethyl-8,18-dioxa-14-azatetracyclo[8.8.0.02,7.012,17]octadeca-2,4,6-trien-14-yl]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 110076212
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
tert-butyl N-[(2S)-4-amino-1-[(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]-1,4-dioxobutan-2-yl]carbamate
CID 110144589
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
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-[[(1S,9S,10S,12S,17S)-9-methyl-9-(4-methylpent-3-enyl)-14-[(2-methylpropan-2-yl)oxycarbonyl]-8,18-dioxa-14-azatetracyclo[8.8.0.02,7.012,17]octadeca-2(7),3,5-trien-6-yl]oxy]acetic acid
CID 110144907
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
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
(2R)-2-amino-1-[(1R,10R,12S,17R)-6-methoxy-9,9-dimethyl-8,18-dioxa-14-azatetracyclo[8.8.0.02,7.012,17]octadeca-2(7),3,5-trien-14-yl]propan-1-one
CID 110144362

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC1(C)Oc2ccccc2[C@H]2O[C@H]3CCN(C(=O)c4ccccc4OCC(=O)O)C[C@H]3C[C@@H]21.
What is the InChIKey of 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?
The InChIKey is QCXKQPDUIOAQMX-VUYBDXIFSA-N. The full InChI is InChI=1S/C26H29NO6/c1-26(2)19-13-16-14-27(25(30)18-8-4-5-9-21(18)31-15-23(28)29)12-11-20(16)32-24(19)17-7-3-6-10-22(17)33-26/h3-10,16,19-20,24H,11-15H2,1-2H3,(H,28,29)/t16-,19+,20+,24-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 451.52 g/mol, XLogP of 3.93, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 110148029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).