[(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

C26H31NO5 — CID 110144251

IUPAC[(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
SMILESCOCc1ccc(C(=O)N2CCC[C@H]3O[C@H]4c5cccc(O)c5OC(C)(C)[C@@H]4C[C@H]32)cc1
InChIInChI=1S/C26H31NO5/c1-26(2)19-14-20-22(31-23(19)18-6-4-7-21(28)24(18)32-26)8-5-13-27(20)25(29)17-11-9-16(10-12-17)15-30-3/h4,6-7,9-12,19-20,22-23,28H,5,8,13-15H2,1-3H3/t19-,20-,22-,23+/m1/s1
InChIKeyOJLWIOCLTDBZAZ-PRTQVNTJSA-N
MW437.54 g/mol
LogP4.46
Rot. Bonds3

About [(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

[(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 (PubChem CID 110144251) has the molecular formula C26H31NO5 and a molecular weight of 437.54 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID110144251
Molecular FormulaC26H31NO5
Molecular Weight437.54 g/mol
Exact Mass437.22
IUPAC Name[(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
SMILESCOCc1ccc(C(=O)N2CCC[C@H]3O[C@H]4c5cccc(O)c5OC(C)(C)[C@@H]4C[C@H]32)cc1
InChIInChI=1S/C26H31NO5/c1-26(2)19-14-20-22(31-23(19)18-6-4-7-21(28)24(18)32-26)8-5-13-27(20)25(29)17-11-9-16(10-12-17)15-30-3/h4,6-7,9-12,19-20,22-23,28H,5,8,13-15H2,1-3H3/t19-,20-,22-,23+/m1/s1
InChIKeyOJLWIOCLTDBZAZ-PRTQVNTJSA-N
XLogP4.46
TPSA68.23 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.54
LogP ≤ 54.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [(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 with MolForge

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Related Compounds

4-[(1R,10R,12R,16R)-9,9-dimethyl-6-(trifluoromethyl)-8,17-dioxa-13-azatetracyclo[8.7.0.02,7.012,16]heptadeca-2(7),3,5-triene-13-carbonyl]benzoic acid
CID 110147793
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-13-azatetracyclo[8.8.0.02,7.012,17]octadeca-2(7),3,5-triene-13-carbonyl]phenoxy]acetic acid
CID 110148019
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
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-[[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
(E)-3-[4-[[(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]methyl]phenyl]prop-2-enoic acid
CID 110166556
N-[6-[(1R,10R,12R,17R)-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]-6-oxohexyl]acetamide
CID 110147830
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
[(4aS,10bS)-7-hydroxyspiro[3,4,4a,10b-tetrahydro-2H-pyrano[3,2-c]chromene-5,4'-piperidine]-1'-yl]-[3-(methoxymethyl)phenyl]methanone
CID 110144140
[(1R,10R,12S,16R)-4-hydroxy-9,9-dimethyl-8,17-dioxa-13-azatetracyclo[8.7.0.02,7.012,16]heptadeca-2(7),3,5-trien-13-yl]-[3-(imidazol-1-ylmethyl)phenyl]methanone
CID 110148038
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

Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is COCc1ccc(C(=O)N2CCC[C@H]3O[C@H]4c5cccc(O)c5OC(C)(C)[C@@H]4C[C@H]32)cc1.
What is the InChIKey of [(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?
The InChIKey is OJLWIOCLTDBZAZ-PRTQVNTJSA-N. The full InChI is InChI=1S/C26H31NO5/c1-26(2)19-14-20-22(31-23(19)18-6-4-7-21(28)24(18)32-26)8-5-13-27(20)25(29)17-11-9-16(10-12-17)15-30-3/h4,6-7,9-12,19-20,22-23,28H,5,8,13-15H2,1-3H3/t19-,20-,22-,23+/m1/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 437.54 g/mol, XLogP of 4.46, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 110144251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).