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

C25H29NO5 — CID 110147719

IUPAC2-[[(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
SMILESCC1(C)Oc2c(O)cccc2[C@@H]2O[C@@H]3CCN(Cc4ccccc4C(=O)O)C[C@H]3C[C@H]21
InChIInChI=1S/C25H29NO5/c1-25(2)19-12-16-14-26(13-15-6-3-4-7-17(15)24(28)29)11-10-21(16)30-22(19)18-8-5-9-20(27)23(18)31-25/h3-9,16,19,21-22,27H,10-14H2,1-2H3,(H,28,29)/t16-,19-,21-,22+/m1/s1
InChIKeyKHVCVLPBPZVFSK-OJWCNPDFSA-N
MW423.51 g/mol
LogP4.23
Rot. Bonds3

About 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

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 (PubChem CID 110147719) has the molecular formula C25H29NO5 and a molecular weight of 423.51 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[[(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
PubChem CID110147719
Molecular FormulaC25H29NO5
Molecular Weight423.51 g/mol
Exact Mass423.20
IUPAC Name2-[[(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
SMILESCC1(C)Oc2c(O)cccc2[C@@H]2O[C@@H]3CCN(Cc4ccccc4C(=O)O)C[C@H]3C[C@H]21
InChIInChI=1S/C25H29NO5/c1-25(2)19-12-16-14-26(13-15-6-3-4-7-17(15)24(28)29)11-10-21(16)30-22(19)18-8-5-9-20(27)23(18)31-25/h3-9,16,19,21-22,27H,10-14H2,1-2H3,(H,28,29)/t16-,19-,21-,22+/m1/s1
InChIKeyKHVCVLPBPZVFSK-OJWCNPDFSA-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 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC1(C)Oc2c(O)cccc2[C@@H]2O[C@@H]3CCN(Cc4ccccc4C(=O)O)C[C@H]3C[C@H]21.
What is the InChIKey of 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?
The InChIKey is KHVCVLPBPZVFSK-OJWCNPDFSA-N. The full InChI is InChI=1S/C25H29NO5/c1-25(2)19-12-16-14-26(13-15-6-3-4-7-17(15)24(28)29)11-10-21(16)30-22(19)18-8-5-9-20(27)23(18)31-25/h3-9,16,19,21-22,27H,10-14H2,1-2H3,(H,28,29)/t16-,19-,21-,22+/m1/s1.
What are the key properties of 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?
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 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 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 is sourced from PubChem (CID 110147719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).