methyl 3-[(1R,9S,10R,12S,17R)-5-hydroxy-9-methyl-8,18-dioxa-14-azatetracyclo[8.8.0.02,7.012,17]octadeca-2(7),3,5-trien-9-yl]propanoate

C20H27NO5 — CID 175661081

IUPACmethyl 3-[(1R,9S,10R,12S,17R)-5-hydroxy-9-methyl-8,18-dioxa-14-azatetracyclo[8.8.0.02,7.012,17]octadeca-2(7),3,5-trien-9-yl]propanoate
SMILESCOC(=O)CC[C@]1(C)Oc2cc(O)ccc2[C@@H]2O[C@@H]3CCNC[C@@H]3C[C@H]21
InChIInChI=1S/C20H27NO5/c1-20(7-5-18(23)24-2)15-9-12-11-21-8-6-16(12)25-19(15)14-4-3-13(22)10-17(14)26-20/h3-4,10,12,15-16,19,21-22H,5-9,11H2,1-2H3/t12-,15+,16+,19-,20-/m0/s1
InChIKeyLPZCOVXARBRGBO-HDEUTIAISA-N
MW361.44 g/mol
LogP2.55
Rot. Bonds3

About methyl 3-[(1R,9S,10R,12S,17R)-5-hydroxy-9-methyl-8,18-dioxa-14-azatetracyclo[8.8.0.02,7.012,17]octadeca-2(7),3,5-trien-9-yl]propanoate

methyl 3-[(1R,9S,10R,12S,17R)-5-hydroxy-9-methyl-8,18-dioxa-14-azatetracyclo[8.8.0.02,7.012,17]octadeca-2(7),3,5-trien-9-yl]propanoate (PubChem CID 175661081) has the molecular formula C20H27NO5 and a molecular weight of 361.44 g/mol. Its IUPAC name is methyl 3-[(1R,9S,10R,12S,17R)-5-hydroxy-9-methyl-8,18-dioxa-14-azatetracyclo[8.8.0.02,7.012,17]octadeca-2(7),3,5-trien-9-yl]propanoate.

Molecular Properties

Compound Namemethyl 3-[(1R,9S,10R,12S,17R)-5-hydroxy-9-methyl-8,18-dioxa-14-azatetracyclo[8.8.0.02,7.012,17]octadeca-2(7),3,5-trien-9-yl]propanoate
PubChem CID175661081
Molecular FormulaC20H27NO5
Molecular Weight361.44 g/mol
Exact Mass361.19
IUPAC Namemethyl 3-[(1R,9S,10R,12S,17R)-5-hydroxy-9-methyl-8,18-dioxa-14-azatetracyclo[8.8.0.02,7.012,17]octadeca-2(7),3,5-trien-9-yl]propanoate
SMILESCOC(=O)CC[C@]1(C)Oc2cc(O)ccc2[C@@H]2O[C@@H]3CCNC[C@@H]3C[C@H]21
InChIInChI=1S/C20H27NO5/c1-20(7-5-18(23)24-2)15-9-12-11-21-8-6-16(12)25-19(15)14-4-3-13(22)10-17(14)26-20/h3-4,10,12,15-16,19,21-22H,5-9,11H2,1-2H3/t12-,15+,16+,19-,20-/m0/s1
InChIKeyLPZCOVXARBRGBO-HDEUTIAISA-N
XLogP2.55
TPSA77.02 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.44
LogP ≤ 52.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze methyl 3-[(1R,9S,10R,12S,17R)-5-hydroxy-9-methyl-8,18-dioxa-14-azatetracyclo[8.8.0.02,7.012,17]octadeca-2(7),3,5-trien-9-yl]propanoate with MolForge

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Related Compounds

N-[6-[(1R,10R,12R,17R)-5-hydroxy-9,9-dimethyl-8,18-dioxa-14-azatetracyclo[8.8.0.02,7.012,17]octadeca-2(7),3,5-trien-14-yl]-6-oxohexyl]acetamide
CID 110160246
3-[[(1R,10R,12R,17R)-5-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 110147665
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
methyl (1S,10S,12R,17S)-9,9-dimethyl-8,14,18-trioxatetracyclo[8.8.0.02,7.012,17]octadeca-2(7),3,5-triene-4-carboxylate
CID 110160360
methyl 2-[(6-hydroxy-2,3-dihydro-1-benzofuran-3-yl)amino]acetate
CID 43190825
benzene-1,3-diol;methyl 2-(6-hydroxy-2,3-dihydro-1-benzofuran-3-yl)acetate
CID 158789867
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
4-[2-[(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]acetyl]-1,3-dihydroquinoxalin-2-one
CID 110157238
(2S)-2-amino-1-[(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]butan-1-one
CID 110144373
(4aS,5R,10bS)-5-methyl-5-(4-methylpentyl)spiro[2,4,4a,10b-tetrahydropyrano[3,2-c]chromene-3,4'-piperidine]-8-ol;hydrochloride
CID 171687430
methyl 3-[3-(pyrrolidin-3-ylmethoxy)phenyl]propanoate
CID 144899288
4-[(1S,10S,12R,17S)-5-methoxy-9,9-dimethyl-8,18-dioxa-14-azatetracyclo[8.8.0.02,7.012,17]octadeca-2(7),3,5-triene-14-carbonyl]benzoic acid
CID 110147799

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(1R,9S,10R,12S,17R)-5-hydroxy-9-methyl-8,18-dioxa-14-azatetracyclo[8.8.0.02,7.012,17]octadeca-2(7),3,5-trien-9-yl]propanoate?
The IUPAC name of methyl 3-[(1R,9S,10R,12S,17R)-5-hydroxy-9-methyl-8,18-dioxa-14-azatetracyclo[8.8.0.02,7.012,17]octadeca-2(7),3,5-trien-9-yl]propanoate (CID 175661081) is methyl 3-[(1R,9S,10R,12S,17R)-5-hydroxy-9-methyl-8,18-dioxa-14-azatetracyclo[8.8.0.02,7.012,17]octadeca-2(7),3,5-trien-9-yl]propanoate.
What is the SMILES notation for methyl 3-[(1R,9S,10R,12S,17R)-5-hydroxy-9-methyl-8,18-dioxa-14-azatetracyclo[8.8.0.02,7.012,17]octadeca-2(7),3,5-trien-9-yl]propanoate?
The canonical SMILES for methyl 3-[(1R,9S,10R,12S,17R)-5-hydroxy-9-methyl-8,18-dioxa-14-azatetracyclo[8.8.0.02,7.012,17]octadeca-2(7),3,5-trien-9-yl]propanoate is COC(=O)CC[C@]1(C)Oc2cc(O)ccc2[C@@H]2O[C@@H]3CCNC[C@@H]3C[C@H]21.
What is the InChIKey of methyl 3-[(1R,9S,10R,12S,17R)-5-hydroxy-9-methyl-8,18-dioxa-14-azatetracyclo[8.8.0.02,7.012,17]octadeca-2(7),3,5-trien-9-yl]propanoate?
The InChIKey is LPZCOVXARBRGBO-HDEUTIAISA-N. The full InChI is InChI=1S/C20H27NO5/c1-20(7-5-18(23)24-2)15-9-12-11-21-8-6-16(12)25-19(15)14-4-3-13(22)10-17(14)26-20/h3-4,10,12,15-16,19,21-22H,5-9,11H2,1-2H3/t12-,15+,16+,19-,20-/m0/s1.
What are the key properties of methyl 3-[(1R,9S,10R,12S,17R)-5-hydroxy-9-methyl-8,18-dioxa-14-azatetracyclo[8.8.0.02,7.012,17]octadeca-2(7),3,5-trien-9-yl]propanoate?
methyl 3-[(1R,9S,10R,12S,17R)-5-hydroxy-9-methyl-8,18-dioxa-14-azatetracyclo[8.8.0.02,7.012,17]octadeca-2(7),3,5-trien-9-yl]propanoate has a molecular weight of 361.44 g/mol, XLogP of 2.55, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(1R,9S,10R,12S,17R)-5-hydroxy-9-methyl-8,18-dioxa-14-azatetracyclo[8.8.0.02,7.012,17]octadeca-2(7),3,5-trien-9-yl]propanoate is sourced from PubChem (CID 175661081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).