(15S,16S)-15-ethynyl-16-hydroxy-16-methyl-28-oxa-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

C27H19N3O3 — CID 142016313

IUPAC(15S,16S)-15-ethynyl-16-hydroxy-16-methyl-28-oxa-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[C@]12OC(C[C@]1(C)O)n1c3ccccc3c3c4c(c5c6ccccc6n2c5c31)CNC4=O
InChIInChI=1S/C27H19N3O3/c1-3-27-26(2,32)12-19(33-27)29-17-10-6-4-8-14(17)21-22-16(13-28-25(22)31)20-15-9-5-7-11-18(15)30(27)24(20)23(21)29/h1,4-11,19,32H,12-13H2,2H3,(H,28,31)/t19?,26-,27-/m0/s1
InChIKeyFXVNAOSLUPGYEZ-OGLOGDKOSA-N
MW433.47 g/mol
LogP4.12
Rot. Bonds

About (15S,16S)-15-ethynyl-16-hydroxy-16-methyl-28-oxa-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)-15-ethynyl-16-hydroxy-16-methyl-28-oxa-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 142016313) has the molecular formula C27H19N3O3 and a molecular weight of 433.47 g/mol. Its IUPAC name is (15S,16S)-15-ethynyl-16-hydroxy-16-methyl-28-oxa-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)-15-ethynyl-16-hydroxy-16-methyl-28-oxa-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 CID142016313
Molecular FormulaC27H19N3O3
Molecular Weight433.47 g/mol
Exact Mass433.14
IUPAC Name(15S,16S)-15-ethynyl-16-hydroxy-16-methyl-28-oxa-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[C@]12OC(C[C@]1(C)O)n1c3ccccc3c3c4c(c5c6ccccc6n2c5c31)CNC4=O
InChIInChI=1S/C27H19N3O3/c1-3-27-26(2,32)12-19(33-27)29-17-10-6-4-8-14(17)21-22-16(13-28-25(22)31)20-15-9-5-7-11-18(15)30(27)24(20)23(21)29/h1,4-11,19,32H,12-13H2,2H3,(H,28,31)/t19?,26-,27-/m0/s1
InChIKeyFXVNAOSLUPGYEZ-OGLOGDKOSA-N
XLogP4.12
TPSA68.42 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.47
LogP ≤ 54.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (15S,16S)-15-ethynyl-16-hydroxy-16-methyl-28-oxa-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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Related Compounds

(15S,16S)-15-methyl-3-oxo-28-oxa-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-nonaene-16-carboxylic acid
CID 138513678
methyl (15R,16S,18S)-15,16-dimethyl-3-oxo-28-oxa-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-nonaene-16-carboperoxoate
CID 57122052
16-(hydroxymethyl)-16-methoxy-15-methyl-28-oxa-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 10115032
(2R,3R,4R,6R)-4-amino-3-hydroxy-2-methyl-29-oxa-1,7,17-triazaoctacyclo[12.12.2.12,6.07,28.08,13.015,19.020,27.021,26]nonacosa-8,10,12,14,19,21,23,25,27-nonaen-16-one
CID 163084012
(5S,15'S,18'R)-3,15'-dimethylspiro[1,3-oxazolidine-5,16'-28-oxa-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-nonaene]-2,3',4-trione
CID 162486099
hexyl (15R,16R,18R)-16-hydroxy-15-methyl-3-oxo-28-oxa-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-nonaene-16-carboxylate
CID 71684641
hexyl (15S,16S,18R)-16-hydroxy-15-methyl-3-oxo-28-oxa-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-nonaene-16-carboxylate
CID 91050674
hexyl (15S,18R)-16-hydroxy-15-methyl-3-oxo-28-oxa-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-nonaene-16-carboxylate
CID 90479780
(2S,5S,7R)-5-propan-2-yloxy-3,30-dioxa-1,8,18-triazanonacyclo[13.12.2.12,7.02,5.08,29.09,14.016,20.021,28.022,27]triaconta-9,11,13,15,20,22,24,26,28-nonaen-17-one
CID 171457730
(15S,16R)-16-hydroxy-15-methyl-3-oxo-N-[5-(prop-2-enoylamino)pentyl]-28-oxa-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-nonaene-16-carboxamide
CID 138513805
(2S,3S,4S,6R)-3-methoxy-2,4-dimethyl-29-oxa-1,7,17-triazaoctacyclo[12.12.2.12,6.07,28.08,13.015,19.020,27.021,26]nonacosa-8,10,12,14,19,21,23,25,27-nonaen-16-one
CID 59050372
2-[[(15S,16R)-16-hydroxy-15-methyl-3-oxo-28-oxa-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-nonaene-16-carbonyl]amino]ethyl prop-2-enoate
CID 138513664

Frequently Asked Questions

What is the IUPAC name of (15S,16S)-15-ethynyl-16-hydroxy-16-methyl-28-oxa-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)-15-ethynyl-16-hydroxy-16-methyl-28-oxa-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 142016313) is (15S,16S)-15-ethynyl-16-hydroxy-16-methyl-28-oxa-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)-15-ethynyl-16-hydroxy-16-methyl-28-oxa-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)-15-ethynyl-16-hydroxy-16-methyl-28-oxa-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[C@]12OC(C[C@]1(C)O)n1c3ccccc3c3c4c(c5c6ccccc6n2c5c31)CNC4=O.
What is the InChIKey of (15S,16S)-15-ethynyl-16-hydroxy-16-methyl-28-oxa-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 FXVNAOSLUPGYEZ-OGLOGDKOSA-N. The full InChI is InChI=1S/C27H19N3O3/c1-3-27-26(2,32)12-19(33-27)29-17-10-6-4-8-14(17)21-22-16(13-28-25(22)31)20-15-9-5-7-11-18(15)30(27)24(20)23(21)29/h1,4-11,19,32H,12-13H2,2H3,(H,28,31)/t19?,26-,27-/m0/s1.
What are the key properties of (15S,16S)-15-ethynyl-16-hydroxy-16-methyl-28-oxa-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)-15-ethynyl-16-hydroxy-16-methyl-28-oxa-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 433.47 g/mol, XLogP of 4.12, 0 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (15S,16S)-15-ethynyl-16-hydroxy-16-methyl-28-oxa-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 142016313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).