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

C25H36N2O5 — CID 110160246

IUPACN-[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
SMILESCC(=O)NCCCCCC(=O)N1CC[C@H]2O[C@H]3c4ccc(O)cc4OC(C)(C)[C@@H]3C[C@@H]2C1
InChIInChI=1S/C25H36N2O5/c1-16(28)26-11-6-4-5-7-23(30)27-12-10-21-17(15-27)13-20-24(31-21)19-9-8-18(29)14-22(19)32-25(20,2)3/h8-9,14,17,20-21,24,29H,4-7,10-13,15H2,1-3H3,(H,26,28)/t17-,20-,21-,24+/m1/s1
InChIKeyDSOIDCJBTCUXDN-ONOGEGBSSA-N
MW444.57 g/mol
LogP3.55
Rot. Bonds6

About 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

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 (PubChem CID 110160246) has the molecular formula C25H36N2O5 and a molecular weight of 444.57 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[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
PubChem CID110160246
Molecular FormulaC25H36N2O5
Molecular Weight444.57 g/mol
Exact Mass444.26
IUPAC NameN-[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
SMILESCC(=O)NCCCCCC(=O)N1CC[C@H]2O[C@H]3c4ccc(O)cc4OC(C)(C)[C@@H]3C[C@@H]2C1
InChIInChI=1S/C25H36N2O5/c1-16(28)26-11-6-4-5-7-23(30)27-12-10-21-17(15-27)13-20-24(31-21)19-9-8-18(29)14-22(19)32-25(20,2)3/h8-9,14,17,20-21,24,29H,4-7,10-13,15H2,1-3H3,(H,26,28)/t17-,20-,21-,24+/m1/s1
InChIKeyDSOIDCJBTCUXDN-ONOGEGBSSA-N
XLogP3.55
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 ≤ 53.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(=O)NCCCCCC(=O)N1CC[C@H]2O[C@H]3c4ccc(O)cc4OC(C)(C)[C@@H]3C[C@@H]2C1.
What is the InChIKey of 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?
The InChIKey is DSOIDCJBTCUXDN-ONOGEGBSSA-N. The full InChI is InChI=1S/C25H36N2O5/c1-16(28)26-11-6-4-5-7-23(30)27-12-10-21-17(15-27)13-20-24(31-21)19-9-8-18(29)14-22(19)32-25(20,2)3/h8-9,14,17,20-21,24,29H,4-7,10-13,15H2,1-3H3,(H,26,28)/t17-,20-,21-,24+/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 444.57 g/mol, XLogP of 3.55, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 110160246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).