5-[(1S,10S,12R,17S)-6-methoxy-9,9-dimethyl-8,18-dioxa-14-azatetracyclo[8.8.0.02,7.012,17]octadeca-2(7),3,5-trien-14-yl]-3,3-dimethyl-5-oxopentanoic acid

C25H35NO6 — CID 110160243

IUPAC5-[(1S,10S,12R,17S)-6-methoxy-9,9-dimethyl-8,18-dioxa-14-azatetracyclo[8.8.0.02,7.012,17]octadeca-2(7),3,5-trien-14-yl]-3,3-dimethyl-5-oxopentanoic acid
SMILESCOc1cccc2c1OC(C)(C)[C@H]1C[C@@H]3CN(C(=O)CC(C)(C)CC(=O)O)CC[C@@H]3O[C@H]21
InChIInChI=1S/C25H35NO6/c1-24(2,13-21(28)29)12-20(27)26-10-9-18-15(14-26)11-17-22(31-18)16-7-6-8-19(30-5)23(16)32-25(17,3)4/h6-8,15,17-18,22H,9-14H2,1-5H3,(H,28,29)/t15-,17+,18+,22-/m1/s1
InChIKeyZGHRSUOCMJCCRE-VIRVFLBCSA-N
MW445.56 g/mol
LogP4.05
Rot. Bonds5

About 5-[(1S,10S,12R,17S)-6-methoxy-9,9-dimethyl-8,18-dioxa-14-azatetracyclo[8.8.0.02,7.012,17]octadeca-2(7),3,5-trien-14-yl]-3,3-dimethyl-5-oxopentanoic acid

5-[(1S,10S,12R,17S)-6-methoxy-9,9-dimethyl-8,18-dioxa-14-azatetracyclo[8.8.0.02,7.012,17]octadeca-2(7),3,5-trien-14-yl]-3,3-dimethyl-5-oxopentanoic acid (PubChem CID 110160243) has the molecular formula C25H35NO6 and a molecular weight of 445.56 g/mol. Its IUPAC name is 5-[(1S,10S,12R,17S)-6-methoxy-9,9-dimethyl-8,18-dioxa-14-azatetracyclo[8.8.0.02,7.012,17]octadeca-2(7),3,5-trien-14-yl]-3,3-dimethyl-5-oxopentanoic acid.

Molecular Properties

Compound Name5-[(1S,10S,12R,17S)-6-methoxy-9,9-dimethyl-8,18-dioxa-14-azatetracyclo[8.8.0.02,7.012,17]octadeca-2(7),3,5-trien-14-yl]-3,3-dimethyl-5-oxopentanoic acid
PubChem CID110160243
Molecular FormulaC25H35NO6
Molecular Weight445.56 g/mol
Exact Mass445.25
IUPAC Name5-[(1S,10S,12R,17S)-6-methoxy-9,9-dimethyl-8,18-dioxa-14-azatetracyclo[8.8.0.02,7.012,17]octadeca-2(7),3,5-trien-14-yl]-3,3-dimethyl-5-oxopentanoic acid
SMILESCOc1cccc2c1OC(C)(C)[C@H]1C[C@@H]3CN(C(=O)CC(C)(C)CC(=O)O)CC[C@@H]3O[C@H]21
InChIInChI=1S/C25H35NO6/c1-24(2,13-21(28)29)12-20(27)26-10-9-18-15(14-26)11-17-22(31-18)16-7-6-8-19(30-5)23(16)32-25(17,3)4/h6-8,15,17-18,22H,9-14H2,1-5H3,(H,28,29)/t15-,17+,18+,22-/m1/s1
InChIKeyZGHRSUOCMJCCRE-VIRVFLBCSA-N
XLogP4.05
TPSA85.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.56
LogP ≤ 54.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 5-[(1S,10S,12R,17S)-6-methoxy-9,9-dimethyl-8,18-dioxa-14-azatetracyclo[8.8.0.02,7.012,17]octadeca-2(7),3,5-trien-14-yl]-3,3-dimethyl-5-oxopentanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[(1S,10S,12R,17S)-6-methoxy-9,9-dimethyl-8,18-dioxa-14-azatetracyclo[8.8.0.02,7.012,17]octadeca-2(7),3,5-trien-14-yl]-3,3-dimethyl-5-oxopentanoic acid?
The IUPAC name of 5-[(1S,10S,12R,17S)-6-methoxy-9,9-dimethyl-8,18-dioxa-14-azatetracyclo[8.8.0.02,7.012,17]octadeca-2(7),3,5-trien-14-yl]-3,3-dimethyl-5-oxopentanoic acid (CID 110160243) is 5-[(1S,10S,12R,17S)-6-methoxy-9,9-dimethyl-8,18-dioxa-14-azatetracyclo[8.8.0.02,7.012,17]octadeca-2(7),3,5-trien-14-yl]-3,3-dimethyl-5-oxopentanoic acid.
What is the SMILES notation for 5-[(1S,10S,12R,17S)-6-methoxy-9,9-dimethyl-8,18-dioxa-14-azatetracyclo[8.8.0.02,7.012,17]octadeca-2(7),3,5-trien-14-yl]-3,3-dimethyl-5-oxopentanoic acid?
The canonical SMILES for 5-[(1S,10S,12R,17S)-6-methoxy-9,9-dimethyl-8,18-dioxa-14-azatetracyclo[8.8.0.02,7.012,17]octadeca-2(7),3,5-trien-14-yl]-3,3-dimethyl-5-oxopentanoic acid is COc1cccc2c1OC(C)(C)[C@H]1C[C@@H]3CN(C(=O)CC(C)(C)CC(=O)O)CC[C@@H]3O[C@H]21.
What is the InChIKey of 5-[(1S,10S,12R,17S)-6-methoxy-9,9-dimethyl-8,18-dioxa-14-azatetracyclo[8.8.0.02,7.012,17]octadeca-2(7),3,5-trien-14-yl]-3,3-dimethyl-5-oxopentanoic acid?
The InChIKey is ZGHRSUOCMJCCRE-VIRVFLBCSA-N. The full InChI is InChI=1S/C25H35NO6/c1-24(2,13-21(28)29)12-20(27)26-10-9-18-15(14-26)11-17-22(31-18)16-7-6-8-19(30-5)23(16)32-25(17,3)4/h6-8,15,17-18,22H,9-14H2,1-5H3,(H,28,29)/t15-,17+,18+,22-/m1/s1.
What are the key properties of 5-[(1S,10S,12R,17S)-6-methoxy-9,9-dimethyl-8,18-dioxa-14-azatetracyclo[8.8.0.02,7.012,17]octadeca-2(7),3,5-trien-14-yl]-3,3-dimethyl-5-oxopentanoic acid?
5-[(1S,10S,12R,17S)-6-methoxy-9,9-dimethyl-8,18-dioxa-14-azatetracyclo[8.8.0.02,7.012,17]octadeca-2(7),3,5-trien-14-yl]-3,3-dimethyl-5-oxopentanoic acid has a molecular weight of 445.56 g/mol, XLogP of 4.05, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(1S,10S,12R,17S)-6-methoxy-9,9-dimethyl-8,18-dioxa-14-azatetracyclo[8.8.0.02,7.012,17]octadeca-2(7),3,5-trien-14-yl]-3,3-dimethyl-5-oxopentanoic acid is sourced from PubChem (CID 110160243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).