5-[(1S,10S,12R,16S)-9,9-dimethyl-8,17-dioxa-13-azatetracyclo[8.7.0.02,7.012,16]heptadeca-2,4,6-trien-13-yl]-5-oxopentanoic acid

C21H27NO5 — CID 110147625

IUPAC5-[(1S,10S,12R,16S)-9,9-dimethyl-8,17-dioxa-13-azatetracyclo[8.7.0.02,7.012,16]heptadeca-2,4,6-trien-13-yl]-5-oxopentanoic acid
SMILESCC1(C)Oc2ccccc2[C@H]2O[C@H]3CCN(C(=O)CCCC(=O)O)[C@@H]3C[C@@H]21
InChIInChI=1S/C21H27NO5/c1-21(2)14-12-15-17(10-11-22(15)18(23)8-5-9-19(24)25)26-20(14)13-6-3-4-7-16(13)27-21/h3-4,6-7,14-15,17,20H,5,8-12H2,1-2H3,(H,24,25)/t14-,15+,17-,20+/m0/s1
InChIKeyHVIVCWPWQVMJSB-NVALYEJGSA-N
MW373.45 g/mol
LogP3.16
Rot. Bonds4

About 5-[(1S,10S,12R,16S)-9,9-dimethyl-8,17-dioxa-13-azatetracyclo[8.7.0.02,7.012,16]heptadeca-2,4,6-trien-13-yl]-5-oxopentanoic acid

5-[(1S,10S,12R,16S)-9,9-dimethyl-8,17-dioxa-13-azatetracyclo[8.7.0.02,7.012,16]heptadeca-2,4,6-trien-13-yl]-5-oxopentanoic acid (PubChem CID 110147625) has the molecular formula C21H27NO5 and a molecular weight of 373.45 g/mol. Its IUPAC name is 5-[(1S,10S,12R,16S)-9,9-dimethyl-8,17-dioxa-13-azatetracyclo[8.7.0.02,7.012,16]heptadeca-2,4,6-trien-13-yl]-5-oxopentanoic acid.

Molecular Properties

Compound Name5-[(1S,10S,12R,16S)-9,9-dimethyl-8,17-dioxa-13-azatetracyclo[8.7.0.02,7.012,16]heptadeca-2,4,6-trien-13-yl]-5-oxopentanoic acid
PubChem CID110147625
Molecular FormulaC21H27NO5
Molecular Weight373.45 g/mol
Exact Mass373.19
IUPAC Name5-[(1S,10S,12R,16S)-9,9-dimethyl-8,17-dioxa-13-azatetracyclo[8.7.0.02,7.012,16]heptadeca-2,4,6-trien-13-yl]-5-oxopentanoic acid
SMILESCC1(C)Oc2ccccc2[C@H]2O[C@H]3CCN(C(=O)CCCC(=O)O)[C@@H]3C[C@@H]21
InChIInChI=1S/C21H27NO5/c1-21(2)14-12-15-17(10-11-22(15)18(23)8-5-9-19(24)25)26-20(14)13-6-3-4-7-16(13)27-21/h3-4,6-7,14-15,17,20H,5,8-12H2,1-2H3,(H,24,25)/t14-,15+,17-,20+/m0/s1
InChIKeyHVIVCWPWQVMJSB-NVALYEJGSA-N
XLogP3.16
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.45
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 5-[(1S,10S,12R,16S)-9,9-dimethyl-8,17-dioxa-13-azatetracyclo[8.7.0.02,7.012,16]heptadeca-2,4,6-trien-13-yl]-5-oxopentanoic acid with MolForge

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Related Compounds

5-[(1R,10R,12R,16R)-4-tert-butyl-9,9-dimethyl-8,17-dioxa-13-azatetracyclo[8.7.0.02,7.012,16]heptadeca-2(7),3,5-trien-13-yl]-5-oxopentanoic acid
CID 110147623
1-[(1R,10R,12R,16R)-9,9-dimethyl-8,17-dioxa-13-azatetracyclo[8.7.0.02,7.012,16]heptadeca-2,4,6-trien-13-yl]-2-(methylamino)ethanone
CID 110144168
[(1R,10R,12R,16R)-9,9-dimethyl-8,17-dioxa-13-azatetracyclo[8.7.0.02,7.012,16]heptadeca-2,4,6-trien-13-yl]-(4-methyl-1,3-oxazol-5-yl)methanone
CID 110144207
4-[(1S,10S,12S,17S)-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-oxobutanoic acid
CID 110157122
[(1R,10R,12R,16R)-9,9-dimethyl-8,17-dioxa-13-azatetracyclo[8.7.0.02,7.012,16]heptadeca-2,4,6-trien-13-yl]-(3-methyl-2-pyridinyl)methanone
CID 110144218
(E)-3-[4-[[(1S,10S,12R,16S)-9,9-dimethyl-8,17-dioxa-13-azatetracyclo[8.7.0.02,7.012,16]heptadeca-2,4,6-trien-13-yl]methyl]phenyl]prop-2-enoic acid
CID 110166543
2-[2-[(1R,10R,12S,17R)-9,9-dimethyl-8,18-dioxa-14-azatetracyclo[8.8.0.02,7.012,17]octadeca-2,4,6-trien-14-yl]-2-oxoethoxy]acetic acid
CID 110160232
2-[4-[[(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]phenoxy]acetic acid
CID 110147854
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
4-[[2-[(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]acetyl]amino]benzoic acid
CID 110147921
4-[5-[[(1S,10S,12R,16S)-9,9-dimethyl-8,17-dioxa-13-azatetracyclo[8.7.0.02,7.012,16]heptadeca-2,4,6-trien-13-yl]methyl]furan-2-yl]-2-hydroxybenzoic acid
CID 110166529
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

Frequently Asked Questions

What is the IUPAC name of 5-[(1S,10S,12R,16S)-9,9-dimethyl-8,17-dioxa-13-azatetracyclo[8.7.0.02,7.012,16]heptadeca-2,4,6-trien-13-yl]-5-oxopentanoic acid?
The IUPAC name of 5-[(1S,10S,12R,16S)-9,9-dimethyl-8,17-dioxa-13-azatetracyclo[8.7.0.02,7.012,16]heptadeca-2,4,6-trien-13-yl]-5-oxopentanoic acid (CID 110147625) is 5-[(1S,10S,12R,16S)-9,9-dimethyl-8,17-dioxa-13-azatetracyclo[8.7.0.02,7.012,16]heptadeca-2,4,6-trien-13-yl]-5-oxopentanoic acid.
What is the SMILES notation for 5-[(1S,10S,12R,16S)-9,9-dimethyl-8,17-dioxa-13-azatetracyclo[8.7.0.02,7.012,16]heptadeca-2,4,6-trien-13-yl]-5-oxopentanoic acid?
The canonical SMILES for 5-[(1S,10S,12R,16S)-9,9-dimethyl-8,17-dioxa-13-azatetracyclo[8.7.0.02,7.012,16]heptadeca-2,4,6-trien-13-yl]-5-oxopentanoic acid is CC1(C)Oc2ccccc2[C@H]2O[C@H]3CCN(C(=O)CCCC(=O)O)[C@@H]3C[C@@H]21.
What is the InChIKey of 5-[(1S,10S,12R,16S)-9,9-dimethyl-8,17-dioxa-13-azatetracyclo[8.7.0.02,7.012,16]heptadeca-2,4,6-trien-13-yl]-5-oxopentanoic acid?
The InChIKey is HVIVCWPWQVMJSB-NVALYEJGSA-N. The full InChI is InChI=1S/C21H27NO5/c1-21(2)14-12-15-17(10-11-22(15)18(23)8-5-9-19(24)25)26-20(14)13-6-3-4-7-16(13)27-21/h3-4,6-7,14-15,17,20H,5,8-12H2,1-2H3,(H,24,25)/t14-,15+,17-,20+/m0/s1.
What are the key properties of 5-[(1S,10S,12R,16S)-9,9-dimethyl-8,17-dioxa-13-azatetracyclo[8.7.0.02,7.012,16]heptadeca-2,4,6-trien-13-yl]-5-oxopentanoic acid?
5-[(1S,10S,12R,16S)-9,9-dimethyl-8,17-dioxa-13-azatetracyclo[8.7.0.02,7.012,16]heptadeca-2,4,6-trien-13-yl]-5-oxopentanoic acid has a molecular weight of 373.45 g/mol, XLogP of 3.16, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(1S,10S,12R,16S)-9,9-dimethyl-8,17-dioxa-13-azatetracyclo[8.7.0.02,7.012,16]heptadeca-2,4,6-trien-13-yl]-5-oxopentanoic acid is sourced from PubChem (CID 110147625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).