(15S,16R)-16-hydroxy-15,16-dimethyl-28-oxa-4,14,19-triazaoctacyclo[12.11.2.115,18.02,6.07,27.08,13.019,26.020,25]octacosa-1,6,9,11,20,22,24,26-octaen-3-one

C26H23N3O3 — CID 71137734

IUPAC(15S,16R)-16-hydroxy-15,16-dimethyl-28-oxa-4,14,19-triazaoctacyclo[12.11.2.115,18.02,6.07,27.08,13.019,26.020,25]octacosa-1,6,9,11,20,22,24,26-octaen-3-one
SMILESC[C@@]1(O)CC2O[C@]1(C)N1c3c(c4c(c5c6ccccc6n2c35)C(=O)NC4)C2C=CC=CC21
InChIInChI=1S/C26H23N3O3/c1-25(31)11-18-28-16-9-5-3-7-13(16)20-21-15(12-27-24(21)30)19-14-8-4-6-10-17(14)29(23(19)22(20)28)26(25,2)32-18/h3-10,14,17-18,31H,11-12H2,1-2H3,(H,27,30)/t14?,17?,18?,25-,26+/m1/s1
InChIKeyQRQDQMAFIAXECB-XDGPMUEYSA-N
MW425.49 g/mol
LogP3.84
Rot. Bonds

About (15S,16R)-16-hydroxy-15,16-dimethyl-28-oxa-4,14,19-triazaoctacyclo[12.11.2.115,18.02,6.07,27.08,13.019,26.020,25]octacosa-1,6,9,11,20,22,24,26-octaen-3-one

(15S,16R)-16-hydroxy-15,16-dimethyl-28-oxa-4,14,19-triazaoctacyclo[12.11.2.115,18.02,6.07,27.08,13.019,26.020,25]octacosa-1,6,9,11,20,22,24,26-octaen-3-one (PubChem CID 71137734) has the molecular formula C26H23N3O3 and a molecular weight of 425.49 g/mol. Its IUPAC name is (15S,16R)-16-hydroxy-15,16-dimethyl-28-oxa-4,14,19-triazaoctacyclo[12.11.2.115,18.02,6.07,27.08,13.019,26.020,25]octacosa-1,6,9,11,20,22,24,26-octaen-3-one.

Molecular Properties

Compound Name(15S,16R)-16-hydroxy-15,16-dimethyl-28-oxa-4,14,19-triazaoctacyclo[12.11.2.115,18.02,6.07,27.08,13.019,26.020,25]octacosa-1,6,9,11,20,22,24,26-octaen-3-one
PubChem CID71137734
Molecular FormulaC26H23N3O3
Molecular Weight425.49 g/mol
Exact Mass425.17
IUPAC Name(15S,16R)-16-hydroxy-15,16-dimethyl-28-oxa-4,14,19-triazaoctacyclo[12.11.2.115,18.02,6.07,27.08,13.019,26.020,25]octacosa-1,6,9,11,20,22,24,26-octaen-3-one
SMILESC[C@@]1(O)CC2O[C@]1(C)N1c3c(c4c(c5c6ccccc6n2c35)C(=O)NC4)C2C=CC=CC21
InChIInChI=1S/C26H23N3O3/c1-25(31)11-18-28-16-9-5-3-7-13(16)20-21-15(12-27-24(21)30)19-14-8-4-6-10-17(14)29(23(19)22(20)28)26(25,2)32-18/h3-10,14,17-18,31H,11-12H2,1-2H3,(H,27,30)/t14?,17?,18?,25-,26+/m1/s1
InChIKeyQRQDQMAFIAXECB-XDGPMUEYSA-N
XLogP3.84
TPSA66.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.49
LogP ≤ 53.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (15S,16R)-16-hydroxy-15,16-dimethyl-28-oxa-4,14,19-triazaoctacyclo[12.11.2.115,18.02,6.07,27.08,13.019,26.020,25]octacosa-1,6,9,11,20,22,24,26-octaen-3-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (15S,16R)-16-hydroxy-15,16-dimethyl-28-oxa-4,14,19-triazaoctacyclo[12.11.2.115,18.02,6.07,27.08,13.019,26.020,25]octacosa-1,6,9,11,20,22,24,26-octaen-3-one?
The IUPAC name of (15S,16R)-16-hydroxy-15,16-dimethyl-28-oxa-4,14,19-triazaoctacyclo[12.11.2.115,18.02,6.07,27.08,13.019,26.020,25]octacosa-1,6,9,11,20,22,24,26-octaen-3-one (CID 71137734) is (15S,16R)-16-hydroxy-15,16-dimethyl-28-oxa-4,14,19-triazaoctacyclo[12.11.2.115,18.02,6.07,27.08,13.019,26.020,25]octacosa-1,6,9,11,20,22,24,26-octaen-3-one.
What is the SMILES notation for (15S,16R)-16-hydroxy-15,16-dimethyl-28-oxa-4,14,19-triazaoctacyclo[12.11.2.115,18.02,6.07,27.08,13.019,26.020,25]octacosa-1,6,9,11,20,22,24,26-octaen-3-one?
The canonical SMILES for (15S,16R)-16-hydroxy-15,16-dimethyl-28-oxa-4,14,19-triazaoctacyclo[12.11.2.115,18.02,6.07,27.08,13.019,26.020,25]octacosa-1,6,9,11,20,22,24,26-octaen-3-one is C[C@@]1(O)CC2O[C@]1(C)N1c3c(c4c(c5c6ccccc6n2c35)C(=O)NC4)C2C=CC=CC21.
What is the InChIKey of (15S,16R)-16-hydroxy-15,16-dimethyl-28-oxa-4,14,19-triazaoctacyclo[12.11.2.115,18.02,6.07,27.08,13.019,26.020,25]octacosa-1,6,9,11,20,22,24,26-octaen-3-one?
The InChIKey is QRQDQMAFIAXECB-XDGPMUEYSA-N. The full InChI is InChI=1S/C26H23N3O3/c1-25(31)11-18-28-16-9-5-3-7-13(16)20-21-15(12-27-24(21)30)19-14-8-4-6-10-17(14)29(23(19)22(20)28)26(25,2)32-18/h3-10,14,17-18,31H,11-12H2,1-2H3,(H,27,30)/t14?,17?,18?,25-,26+/m1/s1.
What are the key properties of (15S,16R)-16-hydroxy-15,16-dimethyl-28-oxa-4,14,19-triazaoctacyclo[12.11.2.115,18.02,6.07,27.08,13.019,26.020,25]octacosa-1,6,9,11,20,22,24,26-octaen-3-one?
(15S,16R)-16-hydroxy-15,16-dimethyl-28-oxa-4,14,19-triazaoctacyclo[12.11.2.115,18.02,6.07,27.08,13.019,26.020,25]octacosa-1,6,9,11,20,22,24,26-octaen-3-one has a molecular weight of 425.49 g/mol, XLogP of 3.84, 0 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (15S,16R)-16-hydroxy-15,16-dimethyl-28-oxa-4,14,19-triazaoctacyclo[12.11.2.115,18.02,6.07,27.08,13.019,26.020,25]octacosa-1,6,9,11,20,22,24,26-octaen-3-one is sourced from PubChem (CID 71137734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).