(15S,16S)-16-(hydroxymethyl)-15-methyl-4,14,19-triazaoctacyclo[12.11.2.115,18.02,6.07,27.08,13.019,26.020,25]octacosa-1,6,8,10,12,20,22,24,26-nonaen-3-one

C27H23N3O2 — CID 118265764

IUPAC(15S,16S)-16-(hydroxymethyl)-15-methyl-4,14,19-triazaoctacyclo[12.11.2.115,18.02,6.07,27.08,13.019,26.020,25]octacosa-1,6,8,10,12,20,22,24,26-nonaen-3-one
SMILESC[C@]12CC(C[C@@H]1CO)n1c3ccccc3c3c4c(c5c6ccccc6n2c5c31)CNC4=O
InChIInChI=1S/C27H23N3O2/c1-27-11-15(10-14(27)13-31)29-19-8-4-2-6-16(19)22-23-18(12-28-26(23)32)21-17-7-3-5-9-20(17)30(27)25(21)24(22)29/h2-9,14-15,31H,10-13H2,1H3,(H,28,32)/t14-,15?,27+/m1/s1
InChIKeyHIKBLECQEZQFBW-GVCKSTCKSA-N
MW421.50 g/mol
LogP4.82
Rot. Bonds1

About (15S,16S)-16-(hydroxymethyl)-15-methyl-4,14,19-triazaoctacyclo[12.11.2.115,18.02,6.07,27.08,13.019,26.020,25]octacosa-1,6,8,10,12,20,22,24,26-nonaen-3-one

(15S,16S)-16-(hydroxymethyl)-15-methyl-4,14,19-triazaoctacyclo[12.11.2.115,18.02,6.07,27.08,13.019,26.020,25]octacosa-1,6,8,10,12,20,22,24,26-nonaen-3-one (PubChem CID 118265764) has the molecular formula C27H23N3O2 and a molecular weight of 421.50 g/mol. Its IUPAC name is (15S,16S)-16-(hydroxymethyl)-15-methyl-4,14,19-triazaoctacyclo[12.11.2.115,18.02,6.07,27.08,13.019,26.020,25]octacosa-1,6,8,10,12,20,22,24,26-nonaen-3-one.

Molecular Properties

Compound Name(15S,16S)-16-(hydroxymethyl)-15-methyl-4,14,19-triazaoctacyclo[12.11.2.115,18.02,6.07,27.08,13.019,26.020,25]octacosa-1,6,8,10,12,20,22,24,26-nonaen-3-one
PubChem CID118265764
Molecular FormulaC27H23N3O2
Molecular Weight421.50 g/mol
Exact Mass421.18
IUPAC Name(15S,16S)-16-(hydroxymethyl)-15-methyl-4,14,19-triazaoctacyclo[12.11.2.115,18.02,6.07,27.08,13.019,26.020,25]octacosa-1,6,8,10,12,20,22,24,26-nonaen-3-one
SMILESC[C@]12CC(C[C@@H]1CO)n1c3ccccc3c3c4c(c5c6ccccc6n2c5c31)CNC4=O
InChIInChI=1S/C27H23N3O2/c1-27-11-15(10-14(27)13-31)29-19-8-4-2-6-16(19)22-23-18(12-28-26(23)32)21-17-7-3-5-9-20(17)30(27)25(21)24(22)29/h2-9,14-15,31H,10-13H2,1H3,(H,28,32)/t14-,15?,27+/m1/s1
InChIKeyHIKBLECQEZQFBW-GVCKSTCKSA-N
XLogP4.82
TPSA59.19 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.50
LogP ≤ 54.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (15S,16S)-16-(hydroxymethyl)-15-methyl-4,14,19-triazaoctacyclo[12.11.2.115,18.02,6.07,27.08,13.019,26.020,25]octacosa-1,6,8,10,12,20,22,24,26-nonaen-3-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (15S,16S)-16-(hydroxymethyl)-15-methyl-4,14,19-triazaoctacyclo[12.11.2.115,18.02,6.07,27.08,13.019,26.020,25]octacosa-1,6,8,10,12,20,22,24,26-nonaen-3-one?
The IUPAC name of (15S,16S)-16-(hydroxymethyl)-15-methyl-4,14,19-triazaoctacyclo[12.11.2.115,18.02,6.07,27.08,13.019,26.020,25]octacosa-1,6,8,10,12,20,22,24,26-nonaen-3-one (CID 118265764) is (15S,16S)-16-(hydroxymethyl)-15-methyl-4,14,19-triazaoctacyclo[12.11.2.115,18.02,6.07,27.08,13.019,26.020,25]octacosa-1,6,8,10,12,20,22,24,26-nonaen-3-one.
What is the SMILES notation for (15S,16S)-16-(hydroxymethyl)-15-methyl-4,14,19-triazaoctacyclo[12.11.2.115,18.02,6.07,27.08,13.019,26.020,25]octacosa-1,6,8,10,12,20,22,24,26-nonaen-3-one?
The canonical SMILES for (15S,16S)-16-(hydroxymethyl)-15-methyl-4,14,19-triazaoctacyclo[12.11.2.115,18.02,6.07,27.08,13.019,26.020,25]octacosa-1,6,8,10,12,20,22,24,26-nonaen-3-one is C[C@]12CC(C[C@@H]1CO)n1c3ccccc3c3c4c(c5c6ccccc6n2c5c31)CNC4=O.
What is the InChIKey of (15S,16S)-16-(hydroxymethyl)-15-methyl-4,14,19-triazaoctacyclo[12.11.2.115,18.02,6.07,27.08,13.019,26.020,25]octacosa-1,6,8,10,12,20,22,24,26-nonaen-3-one?
The InChIKey is HIKBLECQEZQFBW-GVCKSTCKSA-N. The full InChI is InChI=1S/C27H23N3O2/c1-27-11-15(10-14(27)13-31)29-19-8-4-2-6-16(19)22-23-18(12-28-26(23)32)21-17-7-3-5-9-20(17)30(27)25(21)24(22)29/h2-9,14-15,31H,10-13H2,1H3,(H,28,32)/t14-,15?,27+/m1/s1.
What are the key properties of (15S,16S)-16-(hydroxymethyl)-15-methyl-4,14,19-triazaoctacyclo[12.11.2.115,18.02,6.07,27.08,13.019,26.020,25]octacosa-1,6,8,10,12,20,22,24,26-nonaen-3-one?
(15S,16S)-16-(hydroxymethyl)-15-methyl-4,14,19-triazaoctacyclo[12.11.2.115,18.02,6.07,27.08,13.019,26.020,25]octacosa-1,6,8,10,12,20,22,24,26-nonaen-3-one has a molecular weight of 421.50 g/mol, XLogP of 4.82, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (15S,16S)-16-(hydroxymethyl)-15-methyl-4,14,19-triazaoctacyclo[12.11.2.115,18.02,6.07,27.08,13.019,26.020,25]octacosa-1,6,8,10,12,20,22,24,26-nonaen-3-one is sourced from PubChem (CID 118265764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).