(2S,4R,5R)-4-hydroxy-4-(hydroxymethyl)-5-methyl-29-oxa-1,6,17-triazaoctacyclo[12.12.2.12,5.06,28.07,12.015,19.020,27.021,26]nonacosa-7,9,11,14,19,21,23,25,27-nonaen-18-one

C27H23N3O4 — CID 122452734

IUPAC(2S,4R,5R)-4-hydroxy-4-(hydroxymethyl)-5-methyl-29-oxa-1,6,17-triazaoctacyclo[12.12.2.12,5.06,28.07,12.015,19.020,27.021,26]nonacosa-7,9,11,14,19,21,23,25,27-nonaen-18-one
SMILESC[C@@]12O[C@@H](C[C@@]1(O)CO)n1c3ccccc3c3c4c(c5c(c31)N2c1ccccc1C5)CNC4=O
InChIInChI=1S/C27H23N3O4/c1-26-27(33,13-31)11-20(34-26)29-19-9-5-3-7-15(19)21-22-17(12-28-25(22)32)16-10-14-6-2-4-8-18(14)30(26)23(16)24(21)29/h2-9,20,31,33H,10-13H2,1H3,(H,28,32)/t20-,26+,27+/m0/s1
InChIKeyMIQLXEPFRCQDBY-MHBGZZOHSA-N
MW453.50 g/mol
LogP3.45
Rot. Bonds1

About (2S,4R,5R)-4-hydroxy-4-(hydroxymethyl)-5-methyl-29-oxa-1,6,17-triazaoctacyclo[12.12.2.12,5.06,28.07,12.015,19.020,27.021,26]nonacosa-7,9,11,14,19,21,23,25,27-nonaen-18-one

(2S,4R,5R)-4-hydroxy-4-(hydroxymethyl)-5-methyl-29-oxa-1,6,17-triazaoctacyclo[12.12.2.12,5.06,28.07,12.015,19.020,27.021,26]nonacosa-7,9,11,14,19,21,23,25,27-nonaen-18-one (PubChem CID 122452734) has the molecular formula C27H23N3O4 and a molecular weight of 453.50 g/mol. Its IUPAC name is (2S,4R,5R)-4-hydroxy-4-(hydroxymethyl)-5-methyl-29-oxa-1,6,17-triazaoctacyclo[12.12.2.12,5.06,28.07,12.015,19.020,27.021,26]nonacosa-7,9,11,14,19,21,23,25,27-nonaen-18-one.

Molecular Properties

Compound Name(2S,4R,5R)-4-hydroxy-4-(hydroxymethyl)-5-methyl-29-oxa-1,6,17-triazaoctacyclo[12.12.2.12,5.06,28.07,12.015,19.020,27.021,26]nonacosa-7,9,11,14,19,21,23,25,27-nonaen-18-one
PubChem CID122452734
Molecular FormulaC27H23N3O4
Molecular Weight453.50 g/mol
Exact Mass453.17
IUPAC Name(2S,4R,5R)-4-hydroxy-4-(hydroxymethyl)-5-methyl-29-oxa-1,6,17-triazaoctacyclo[12.12.2.12,5.06,28.07,12.015,19.020,27.021,26]nonacosa-7,9,11,14,19,21,23,25,27-nonaen-18-one
SMILESC[C@@]12O[C@@H](C[C@@]1(O)CO)n1c3ccccc3c3c4c(c5c(c31)N2c1ccccc1C5)CNC4=O
InChIInChI=1S/C27H23N3O4/c1-26-27(33,13-31)11-20(34-26)29-19-9-5-3-7-15(19)21-22-17(12-28-25(22)32)16-10-14-6-2-4-8-18(14)30(26)23(16)24(21)29/h2-9,20,31,33H,10-13H2,1H3,(H,28,32)/t20-,26+,27+/m0/s1
InChIKeyMIQLXEPFRCQDBY-MHBGZZOHSA-N
XLogP3.45
TPSA86.96 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.50
LogP ≤ 53.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze (2S,4R,5R)-4-hydroxy-4-(hydroxymethyl)-5-methyl-29-oxa-1,6,17-triazaoctacyclo[12.12.2.12,5.06,28.07,12.015,19.020,27.021,26]nonacosa-7,9,11,14,19,21,23,25,27-nonaen-18-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S,4R,5R)-4-hydroxy-4-(hydroxymethyl)-5-methyl-29-oxa-1,6,17-triazaoctacyclo[12.12.2.12,5.06,28.07,12.015,19.020,27.021,26]nonacosa-7,9,11,14,19,21,23,25,27-nonaen-18-one?
The IUPAC name of (2S,4R,5R)-4-hydroxy-4-(hydroxymethyl)-5-methyl-29-oxa-1,6,17-triazaoctacyclo[12.12.2.12,5.06,28.07,12.015,19.020,27.021,26]nonacosa-7,9,11,14,19,21,23,25,27-nonaen-18-one (CID 122452734) is (2S,4R,5R)-4-hydroxy-4-(hydroxymethyl)-5-methyl-29-oxa-1,6,17-triazaoctacyclo[12.12.2.12,5.06,28.07,12.015,19.020,27.021,26]nonacosa-7,9,11,14,19,21,23,25,27-nonaen-18-one.
What is the SMILES notation for (2S,4R,5R)-4-hydroxy-4-(hydroxymethyl)-5-methyl-29-oxa-1,6,17-triazaoctacyclo[12.12.2.12,5.06,28.07,12.015,19.020,27.021,26]nonacosa-7,9,11,14,19,21,23,25,27-nonaen-18-one?
The canonical SMILES for (2S,4R,5R)-4-hydroxy-4-(hydroxymethyl)-5-methyl-29-oxa-1,6,17-triazaoctacyclo[12.12.2.12,5.06,28.07,12.015,19.020,27.021,26]nonacosa-7,9,11,14,19,21,23,25,27-nonaen-18-one is C[C@@]12O[C@@H](C[C@@]1(O)CO)n1c3ccccc3c3c4c(c5c(c31)N2c1ccccc1C5)CNC4=O.
What is the InChIKey of (2S,4R,5R)-4-hydroxy-4-(hydroxymethyl)-5-methyl-29-oxa-1,6,17-triazaoctacyclo[12.12.2.12,5.06,28.07,12.015,19.020,27.021,26]nonacosa-7,9,11,14,19,21,23,25,27-nonaen-18-one?
The InChIKey is MIQLXEPFRCQDBY-MHBGZZOHSA-N. The full InChI is InChI=1S/C27H23N3O4/c1-26-27(33,13-31)11-20(34-26)29-19-9-5-3-7-15(19)21-22-17(12-28-25(22)32)16-10-14-6-2-4-8-18(14)30(26)23(16)24(21)29/h2-9,20,31,33H,10-13H2,1H3,(H,28,32)/t20-,26+,27+/m0/s1.
What are the key properties of (2S,4R,5R)-4-hydroxy-4-(hydroxymethyl)-5-methyl-29-oxa-1,6,17-triazaoctacyclo[12.12.2.12,5.06,28.07,12.015,19.020,27.021,26]nonacosa-7,9,11,14,19,21,23,25,27-nonaen-18-one?
(2S,4R,5R)-4-hydroxy-4-(hydroxymethyl)-5-methyl-29-oxa-1,6,17-triazaoctacyclo[12.12.2.12,5.06,28.07,12.015,19.020,27.021,26]nonacosa-7,9,11,14,19,21,23,25,27-nonaen-18-one has a molecular weight of 453.50 g/mol, XLogP of 3.45, 1 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R,5R)-4-hydroxy-4-(hydroxymethyl)-5-methyl-29-oxa-1,6,17-triazaoctacyclo[12.12.2.12,5.06,28.07,12.015,19.020,27.021,26]nonacosa-7,9,11,14,19,21,23,25,27-nonaen-18-one is sourced from PubChem (CID 122452734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).