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

C25H29NO5 — CID 110157158

IUPAC3-[[(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
SMILESCC1(C)Oc2cc(O)ccc2[C@H]2O[C@H]3CCCN(Cc4cccc(C(=O)O)c4)[C@H]3C[C@@H]21
InChIInChI=1S/C25H29NO5/c1-25(2)19-13-20-21(30-23(19)18-9-8-17(27)12-22(18)31-25)7-4-10-26(20)14-15-5-3-6-16(11-15)24(28)29/h3,5-6,8-9,11-12,19-21,23,27H,4,7,10,13-14H2,1-2H3,(H,28,29)/t19-,20-,21-,23+/m0/s1
InChIKeyZVJICIRMARIHGS-VVSUKSJXSA-N
MW423.51 g/mol
LogP4.37
Rot. Bonds3

About 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

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 (PubChem CID 110157158) has the molecular formula C25H29NO5 and a molecular weight of 423.51 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3-[[(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
PubChem CID110157158
Molecular FormulaC25H29NO5
Molecular Weight423.51 g/mol
Exact Mass423.20
IUPAC Name3-[[(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
SMILESCC1(C)Oc2cc(O)ccc2[C@H]2O[C@H]3CCCN(Cc4cccc(C(=O)O)c4)[C@H]3C[C@@H]21
InChIInChI=1S/C25H29NO5/c1-25(2)19-13-20-21(30-23(19)18-9-8-17(27)12-22(18)31-25)7-4-10-26(20)14-15-5-3-6-16(11-15)24(28)29/h3,5-6,8-9,11-12,19-21,23,27H,4,7,10,13-14H2,1-2H3,(H,28,29)/t19-,20-,21-,23+/m0/s1
InChIKeyZVJICIRMARIHGS-VVSUKSJXSA-N
XLogP4.37
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 ≤ 54.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC1(C)Oc2cc(O)ccc2[C@H]2O[C@H]3CCCN(Cc4cccc(C(=O)O)c4)[C@H]3C[C@@H]21.
What is the InChIKey of 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?
The InChIKey is ZVJICIRMARIHGS-VVSUKSJXSA-N. The full InChI is InChI=1S/C25H29NO5/c1-25(2)19-13-20-21(30-23(19)18-9-8-17(27)12-22(18)31-25)7-4-10-26(20)14-15-5-3-6-16(11-15)24(28)29/h3,5-6,8-9,11-12,19-21,23,27H,4,7,10,13-14H2,1-2H3,(H,28,29)/t19-,20-,21-,23+/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 423.51 g/mol, XLogP of 4.37, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 110157158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).