23-[3-hydroxy-3-(hydroxymethyl)-2-methyloxolan-2-yl]-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4,6,8,10,15,17,19,21-nonaen-12-one

C26H23N3O4 — CID 155177839

IUPAC23-[3-hydroxy-3-(hydroxymethyl)-2-methyloxolan-2-yl]-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4,6,8,10,15,17,19,21-nonaen-12-one
SMILESCC1(n2c3ccccc3c3c4c(c5c6ccccc6[nH]c5c32)C(=O)NC4)OCCC1(O)CO
InChIInChI=1S/C26H23N3O4/c1-25(26(32,13-30)10-11-33-25)29-18-9-5-3-7-15(18)19-16-12-27-24(31)21(16)20-14-6-2-4-8-17(14)28-22(20)23(19)29/h2-9,28,30,32H,10-13H2,1H3,(H,27,31)
InChIKeyYIAJONCZJFMFOK-UHFFFAOYSA-N
MW441.49 g/mol
LogP3.49
Rot. Bonds2

About 23-[3-hydroxy-3-(hydroxymethyl)-2-methyloxolan-2-yl]-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4,6,8,10,15,17,19,21-nonaen-12-one

23-[3-hydroxy-3-(hydroxymethyl)-2-methyloxolan-2-yl]-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4,6,8,10,15,17,19,21-nonaen-12-one (PubChem CID 155177839) has the molecular formula C26H23N3O4 and a molecular weight of 441.49 g/mol. Its IUPAC name is 23-[3-hydroxy-3-(hydroxymethyl)-2-methyloxolan-2-yl]-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4,6,8,10,15,17,19,21-nonaen-12-one.

Molecular Properties

Compound Name23-[3-hydroxy-3-(hydroxymethyl)-2-methyloxolan-2-yl]-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4,6,8,10,15,17,19,21-nonaen-12-one
PubChem CID155177839
Molecular FormulaC26H23N3O4
Molecular Weight441.49 g/mol
Exact Mass441.17
IUPAC Name23-[3-hydroxy-3-(hydroxymethyl)-2-methyloxolan-2-yl]-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4,6,8,10,15,17,19,21-nonaen-12-one
SMILESCC1(n2c3ccccc3c3c4c(c5c6ccccc6[nH]c5c32)C(=O)NC4)OCCC1(O)CO
InChIInChI=1S/C26H23N3O4/c1-25(26(32,13-30)10-11-33-25)29-18-9-5-3-7-15(18)19-16-12-27-24(31)21(16)20-14-6-2-4-8-17(14)28-22(20)23(19)29/h2-9,28,30,32H,10-13H2,1H3,(H,27,31)
InChIKeyYIAJONCZJFMFOK-UHFFFAOYSA-N
XLogP3.49
TPSA99.51 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.49
LogP ≤ 53.49
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Analyze 23-[3-hydroxy-3-(hydroxymethyl)-2-methyloxolan-2-yl]-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4,6,8,10,15,17,19,21-nonaen-12-one with MolForge

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Related Compounds

3-acetyl-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4,6,8,10,15,17,19,21-nonaen-12-one
CID 19917813
28-hydroxy-28-(hydroxymethyl)-15-methyl-16-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 123321292
23-(2-pyrrolidin-1-ylethyl)-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4,6,8,10,15,17,19,21-nonaen-12-one
CID 19917804
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
(4S,15'S,18'R)-2,15'-dimethylspiro[1,3-dioxolane-4,16'-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]-3'-one;(15S,16S,18R)-16-hydroxy-16-(hydroxymethyl)-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;methane
CID 159294189
(2S,3R,5R)-3-hydroxy-N-(2-hydroxyethyl)-2-methyl-5-(12-oxo-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4,6,8,10,15,17,19,21-nonaen-3-yl)oxolane-3-carboxamide
CID 145487381
3-(4,5-dihydroxy-6-methyloxan-2-yl)-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4,6,8,10,15,17,19,21-nonaen-12-one
CID 74941433
3-(4-hydroxy-6-methyloxan-2-yl)-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4,6,8,10,15,17,19,21-nonaen-12-one
CID 129302274
(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
(16S)-16-hydroxy-16-(hydroxymethyl)-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 11189466
(15S,16S,18R)-16-(diethoxyphosphorylmethoxymethyl)-16-hydroxy-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 59772954

Frequently Asked Questions

What is the IUPAC name of 23-[3-hydroxy-3-(hydroxymethyl)-2-methyloxolan-2-yl]-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4,6,8,10,15,17,19,21-nonaen-12-one?
The IUPAC name of 23-[3-hydroxy-3-(hydroxymethyl)-2-methyloxolan-2-yl]-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4,6,8,10,15,17,19,21-nonaen-12-one (CID 155177839) is 23-[3-hydroxy-3-(hydroxymethyl)-2-methyloxolan-2-yl]-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4,6,8,10,15,17,19,21-nonaen-12-one.
What is the SMILES notation for 23-[3-hydroxy-3-(hydroxymethyl)-2-methyloxolan-2-yl]-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4,6,8,10,15,17,19,21-nonaen-12-one?
The canonical SMILES for 23-[3-hydroxy-3-(hydroxymethyl)-2-methyloxolan-2-yl]-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4,6,8,10,15,17,19,21-nonaen-12-one is CC1(n2c3ccccc3c3c4c(c5c6ccccc6[nH]c5c32)C(=O)NC4)OCCC1(O)CO.
What is the InChIKey of 23-[3-hydroxy-3-(hydroxymethyl)-2-methyloxolan-2-yl]-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4,6,8,10,15,17,19,21-nonaen-12-one?
The InChIKey is YIAJONCZJFMFOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23N3O4/c1-25(26(32,13-30)10-11-33-25)29-18-9-5-3-7-15(18)19-16-12-27-24(31)21(16)20-14-6-2-4-8-17(14)28-22(20)23(19)29/h2-9,28,30,32H,10-13H2,1H3,(H,27,31).
What are the key properties of 23-[3-hydroxy-3-(hydroxymethyl)-2-methyloxolan-2-yl]-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4,6,8,10,15,17,19,21-nonaen-12-one?
23-[3-hydroxy-3-(hydroxymethyl)-2-methyloxolan-2-yl]-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4,6,8,10,15,17,19,21-nonaen-12-one has a molecular weight of 441.49 g/mol, XLogP of 3.49, 2 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 23-[3-hydroxy-3-(hydroxymethyl)-2-methyloxolan-2-yl]-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4,6,8,10,15,17,19,21-nonaen-12-one is sourced from PubChem (CID 155177839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).