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

C21H27NO6 — CID 110157122

IUPAC4-[(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
SMILESCC1(C)Oc2c(O)cccc2[C@H]2O[C@H]3CCCN(C(=O)CCC(=O)O)[C@H]3C[C@@H]21
InChIInChI=1S/C21H27NO6/c1-21(2)13-11-14-16(7-4-10-22(14)17(24)8-9-18(25)26)27-19(13)12-5-3-6-15(23)20(12)28-21/h3,5-6,13-14,16,19,23H,4,7-11H2,1-2H3,(H,25,26)/t13-,14-,16-,19+/m0/s1
InChIKeySTPFTJGMUWYYCM-IWKLRQMXSA-N
MW389.45 g/mol
LogP2.87
Rot. Bonds3

About 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

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 (PubChem CID 110157122) has the molecular formula C21H27NO6 and a molecular weight of 389.45 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-[(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
PubChem CID110157122
Molecular FormulaC21H27NO6
Molecular Weight389.45 g/mol
Exact Mass389.18
IUPAC Name4-[(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
SMILESCC1(C)Oc2c(O)cccc2[C@H]2O[C@H]3CCCN(C(=O)CCC(=O)O)[C@H]3C[C@@H]21
InChIInChI=1S/C21H27NO6/c1-21(2)13-11-14-16(7-4-10-22(14)17(24)8-9-18(25)26)27-19(13)12-5-3-6-15(23)20(12)28-21/h3,5-6,13-14,16,19,23H,4,7-11H2,1-2H3,(H,25,26)/t13-,14-,16-,19+/m0/s1
InChIKeySTPFTJGMUWYYCM-IWKLRQMXSA-N
XLogP2.87
TPSA96.30 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.45
LogP ≤ 52.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC1(C)Oc2c(O)cccc2[C@H]2O[C@H]3CCCN(C(=O)CCC(=O)O)[C@H]3C[C@@H]21.
What is the InChIKey of 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?
The InChIKey is STPFTJGMUWYYCM-IWKLRQMXSA-N. The full InChI is InChI=1S/C21H27NO6/c1-21(2)13-11-14-16(7-4-10-22(14)17(24)8-9-18(25)26)27-19(13)12-5-3-6-15(23)20(12)28-21/h3,5-6,13-14,16,19,23H,4,7-11H2,1-2H3,(H,25,26)/t13-,14-,16-,19+/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 389.45 g/mol, XLogP of 2.87, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 110157122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).