N-[6-[(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]-6-oxohexyl]acetamide

C25H36N2O5 — CID 110147829

IUPACN-[6-[(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]-6-oxohexyl]acetamide
SMILESCC(=O)NCCCCCC(=O)N1CCC[C@@H]2O[C@@H]3c4cccc(O)c4OC(C)(C)[C@H]3C[C@@H]21
InChIInChI=1S/C25H36N2O5/c1-16(28)26-13-6-4-5-12-22(30)27-14-8-11-21-19(27)15-18-23(31-21)17-9-7-10-20(29)24(17)32-25(18,2)3/h7,9-10,18-19,21,23,29H,4-6,8,11-15H2,1-3H3,(H,26,28)/t18-,19-,21-,23+/m0/s1
InChIKeyDWQXWKOTRZNRJP-QQURRQIPSA-N
MW444.57 g/mol
LogP3.70
Rot. Bonds6

About N-[6-[(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]-6-oxohexyl]acetamide

N-[6-[(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]-6-oxohexyl]acetamide (PubChem CID 110147829) has the molecular formula C25H36N2O5 and a molecular weight of 444.57 g/mol. Its IUPAC name is N-[6-[(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]-6-oxohexyl]acetamide.

Molecular Properties

Compound NameN-[6-[(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]-6-oxohexyl]acetamide
PubChem CID110147829
Molecular FormulaC25H36N2O5
Molecular Weight444.57 g/mol
Exact Mass444.26
IUPAC NameN-[6-[(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]-6-oxohexyl]acetamide
SMILESCC(=O)NCCCCCC(=O)N1CCC[C@@H]2O[C@@H]3c4cccc(O)c4OC(C)(C)[C@H]3C[C@@H]21
InChIInChI=1S/C25H36N2O5/c1-16(28)26-13-6-4-5-12-22(30)27-14-8-11-21-19(27)15-18-23(31-21)17-9-7-10-20(29)24(17)32-25(18,2)3/h7,9-10,18-19,21,23,29H,4-6,8,11-15H2,1-3H3,(H,26,28)/t18-,19-,21-,23+/m0/s1
InChIKeyDWQXWKOTRZNRJP-QQURRQIPSA-N
XLogP3.70
TPSA88.10 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.57
LogP ≤ 53.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze N-[6-[(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]-6-oxohexyl]acetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[6-[(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]-6-oxohexyl]acetamide?
The IUPAC name of N-[6-[(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]-6-oxohexyl]acetamide (CID 110147829) is N-[6-[(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]-6-oxohexyl]acetamide.
What is the SMILES notation for N-[6-[(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]-6-oxohexyl]acetamide?
The canonical SMILES for N-[6-[(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]-6-oxohexyl]acetamide is CC(=O)NCCCCCC(=O)N1CCC[C@@H]2O[C@@H]3c4cccc(O)c4OC(C)(C)[C@H]3C[C@@H]21.
What is the InChIKey of N-[6-[(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]-6-oxohexyl]acetamide?
The InChIKey is DWQXWKOTRZNRJP-QQURRQIPSA-N. The full InChI is InChI=1S/C25H36N2O5/c1-16(28)26-13-6-4-5-12-22(30)27-14-8-11-21-19(27)15-18-23(31-21)17-9-7-10-20(29)24(17)32-25(18,2)3/h7,9-10,18-19,21,23,29H,4-6,8,11-15H2,1-3H3,(H,26,28)/t18-,19-,21-,23+/m0/s1.
What are the key properties of N-[6-[(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]-6-oxohexyl]acetamide?
N-[6-[(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]-6-oxohexyl]acetamide has a molecular weight of 444.57 g/mol, XLogP of 3.70, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-[(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]-6-oxohexyl]acetamide is sourced from PubChem (CID 110147829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).