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

C26H31NO5 — CID 110147901

IUPAC5-[[(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
SMILESCc1cc(CN2CCC[C@@H]3O[C@@H]4c5ccccc5OC(C)(C)[C@H]4C[C@@H]32)cc(C(=O)O)c1O
InChIInChI=1S/C26H31NO5/c1-15-11-16(12-18(23(15)28)25(29)30)14-27-10-6-9-22-20(27)13-19-24(31-22)17-7-4-5-8-21(17)32-26(19,2)3/h4-5,7-8,11-12,19-20,22,24,28H,6,9-10,13-14H2,1-3H3,(H,29,30)/t19-,20-,22-,24+/m0/s1
InChIKeyITOGNSYMTURJET-CGCKEFBRSA-N
MW437.54 g/mol
LogP4.68
Rot. Bonds3

About 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

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 (PubChem CID 110147901) has the molecular formula C26H31NO5 and a molecular weight of 437.54 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name5-[[(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
PubChem CID110147901
Molecular FormulaC26H31NO5
Molecular Weight437.54 g/mol
Exact Mass437.22
IUPAC Name5-[[(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
SMILESCc1cc(CN2CCC[C@@H]3O[C@@H]4c5ccccc5OC(C)(C)[C@H]4C[C@@H]32)cc(C(=O)O)c1O
InChIInChI=1S/C26H31NO5/c1-15-11-16(12-18(23(15)28)25(29)30)14-27-10-6-9-22-20(27)13-19-24(31-22)17-7-4-5-8-21(17)32-26(19,2)3/h4-5,7-8,11-12,19-20,22,24,28H,6,9-10,13-14H2,1-3H3,(H,29,30)/t19-,20-,22-,24+/m0/s1
InChIKeyITOGNSYMTURJET-CGCKEFBRSA-N
XLogP4.68
TPSA79.23 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.54
LogP ≤ 54.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 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 with MolForge

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Related Compounds

5,7-dihydroxy-8-[(3R,4S)-3-hydroxy-1-methylpiperidin-4-yl]-2-(3-methylphenyl)-2,3-dihydrochromen-4-one
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2-(2-ethylphenyl)-5,7-dihydroxy-8-[(3R,4S)-3-hydroxy-1-methylpiperidin-4-yl]-2,3-dihydrochromen-4-one
CID 168289379
5,7-dihydroxy-8-[(3R,4S)-3-hydroxy-1-methylpiperidin-4-yl]-2-phenyl-2,3-dihydrochromen-4-one
CID 168289661
3-benzyl-8-hydroxy-5-oxo-2,3,4,5-tetrahydro-1H-chromeno[3,4-c]pyridine-7-carbaldehyde
CID 86290459
Ethyl 1-[[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-8-yl]methyl]piperidine-4-carboxylate
CID 164617508
Methyl 1-[[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-8-yl]methyl]piperidine-4-carboxylate
CID 164624756
3-Hydroxy-4-morpholin-4-ylmethyl-benzo[c]chromen-6-one
CID 5392010
(2S,3S)-7-Hydroxy-3-isopropyl-2-[4-(2-piperidin-1-yl-ethoxy)-phenyl]-chroman-4-one
CID 44280300
(2S,3R)-7-Hydroxy-3-isopropyl-2-[4-(2-piperidin-1-yl-ethoxy)-phenyl]-chroman-4-one
CID 44280369
(2S,3S)-3-(4-Hydroxy-phenyl)-2-[4-(2-piperidin-1-yl-ethoxy)-phenyl]-chroman-4-one
CID 44280672
(E)-1-[4-ethoxy-2-hydroxy-5-(morpholin-4-ylmethyl)phenyl]-3-phenylprop-2-en-1-one
CID 44578631
5,7-dihydroxy-8-[(3S,4R)-3-hydroxy-1-methyl-4-piperidyl]-2-phenyl-chromen-4-one
CID 49770981

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1cc(CN2CCC[C@@H]3O[C@@H]4c5ccccc5OC(C)(C)[C@H]4C[C@@H]32)cc(C(=O)O)c1O.
What is the InChIKey of 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?
The InChIKey is ITOGNSYMTURJET-CGCKEFBRSA-N. The full InChI is InChI=1S/C26H31NO5/c1-15-11-16(12-18(23(15)28)25(29)30)14-27-10-6-9-22-20(27)13-19-24(31-22)17-7-4-5-8-21(17)32-26(19,2)3/h4-5,7-8,11-12,19-20,22,24,28H,6,9-10,13-14H2,1-3H3,(H,29,30)/t19-,20-,22-,24+/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 437.54 g/mol, XLogP of 4.68, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 110147901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).