(15S,16S)-3,16-dihydroxy-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(26),2,5,7(27),8,10,12,20,22,24-decaene-16-carboxylic acid

C26H19N3O5 — CID 91225313

IUPAC(15S,16S)-3,16-dihydroxy-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(26),2,5,7(27),8,10,12,20,22,24-decaene-16-carboxylic acid
SMILESC[C@]12OC(C[C@@]1(O)C(=O)O)n1c3ccccc3c3c4c(O)[nH]cc4c4c5ccccc5n2c4c31
InChIInChI=1S/C26H19N3O5/c1-25-26(33,24(31)32)10-17(34-25)28-15-8-4-2-6-12(15)19-20-14(11-27-23(20)30)18-13-7-3-5-9-16(13)29(25)22(18)21(19)28/h2-9,11,17,27,30,33H,10H2,1H3,(H,31,32)/t17?,25-,26+/m0/s1
InChIKeyPAFOWFMIGZMKJV-WOPPVIIVSA-N
MW453.45 g/mol
LogP4.51
Rot. Bonds1

About (15S,16S)-3,16-dihydroxy-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(26),2,5,7(27),8,10,12,20,22,24-decaene-16-carboxylic acid

(15S,16S)-3,16-dihydroxy-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(26),2,5,7(27),8,10,12,20,22,24-decaene-16-carboxylic acid (PubChem CID 91225313) has the molecular formula C26H19N3O5 and a molecular weight of 453.45 g/mol. Its IUPAC name is (15S,16S)-3,16-dihydroxy-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(26),2,5,7(27),8,10,12,20,22,24-decaene-16-carboxylic acid.

Molecular Properties

Compound Name(15S,16S)-3,16-dihydroxy-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(26),2,5,7(27),8,10,12,20,22,24-decaene-16-carboxylic acid
PubChem CID91225313
Molecular FormulaC26H19N3O5
Molecular Weight453.45 g/mol
Exact Mass453.13
IUPAC Name(15S,16S)-3,16-dihydroxy-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(26),2,5,7(27),8,10,12,20,22,24-decaene-16-carboxylic acid
SMILESC[C@]12OC(C[C@@]1(O)C(=O)O)n1c3ccccc3c3c4c(O)[nH]cc4c4c5ccccc5n2c4c31
InChIInChI=1S/C26H19N3O5/c1-25-26(33,24(31)32)10-17(34-25)28-15-8-4-2-6-12(15)19-20-14(11-27-23(20)30)18-13-7-3-5-9-16(13)29(25)22(18)21(19)28/h2-9,11,17,27,30,33H,10H2,1H3,(H,31,32)/t17?,25-,26+/m0/s1
InChIKeyPAFOWFMIGZMKJV-WOPPVIIVSA-N
XLogP4.51
TPSA112.64 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.45
LogP ≤ 54.51
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze (15S,16S)-3,16-dihydroxy-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(26),2,5,7(27),8,10,12,20,22,24-decaene-16-carboxylic acid with MolForge

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Related Compounds

methyl 3,16-dihydroxy-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(26),2,5,7(27),8,10,12,20,22,24-decaene-16-carboxylate
CID 91415026
methyl (15S,16R)-3,16-dihydroxy-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(26),2,5,7(27),8,10,12,20,22,24-decaene-16-carboxylate
CID 91586003
(15S,16S)-3,16-dihydroxy-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(26),2,5,7(27),8,10,12,20,22,24-decaene-16-carbaldehyde
CID 54148842
(15S,16S)-16-isocyano-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(26),2,5,7(27),8,10,12,20,22,24-decaene-3,16-diol
CID 91501917
1-[(15R)-3,16-dihydroxy-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(26),2,5,7(27),8,10,12,20,22,24-decaen-16-yl]hexyl formate
CID 90728619
3-methoxy-2-methyl-4-nitroso-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(28),15,18,20(27),21,23,25-decaen-16-ol
CID 91096994
methyl 10,16-dihydroxy-15-methyl-3,5-dioxo-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(13),9,11,20,22,24,26-nonaene-16-carboxylate
CID 72798939
methyl 5,16-dihydroxy-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 10163033
methyl (15R,16S,18S)-4-[tert-butyl(dimethyl)silyl]-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 10908012
4-prop-2-enoyloxybutyl (15S,16R)-16-hydroxy-15-methyl-3,5-dioxo-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 138513717
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

Frequently Asked Questions

What is the IUPAC name of (15S,16S)-3,16-dihydroxy-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(26),2,5,7(27),8,10,12,20,22,24-decaene-16-carboxylic acid?
The IUPAC name of (15S,16S)-3,16-dihydroxy-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(26),2,5,7(27),8,10,12,20,22,24-decaene-16-carboxylic acid (CID 91225313) is (15S,16S)-3,16-dihydroxy-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(26),2,5,7(27),8,10,12,20,22,24-decaene-16-carboxylic acid.
What is the SMILES notation for (15S,16S)-3,16-dihydroxy-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(26),2,5,7(27),8,10,12,20,22,24-decaene-16-carboxylic acid?
The canonical SMILES for (15S,16S)-3,16-dihydroxy-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(26),2,5,7(27),8,10,12,20,22,24-decaene-16-carboxylic acid is C[C@]12OC(C[C@@]1(O)C(=O)O)n1c3ccccc3c3c4c(O)[nH]cc4c4c5ccccc5n2c4c31.
What is the InChIKey of (15S,16S)-3,16-dihydroxy-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(26),2,5,7(27),8,10,12,20,22,24-decaene-16-carboxylic acid?
The InChIKey is PAFOWFMIGZMKJV-WOPPVIIVSA-N. The full InChI is InChI=1S/C26H19N3O5/c1-25-26(33,24(31)32)10-17(34-25)28-15-8-4-2-6-12(15)19-20-14(11-27-23(20)30)18-13-7-3-5-9-16(13)29(25)22(18)21(19)28/h2-9,11,17,27,30,33H,10H2,1H3,(H,31,32)/t17?,25-,26+/m0/s1.
What are the key properties of (15S,16S)-3,16-dihydroxy-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(26),2,5,7(27),8,10,12,20,22,24-decaene-16-carboxylic acid?
(15S,16S)-3,16-dihydroxy-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(26),2,5,7(27),8,10,12,20,22,24-decaene-16-carboxylic acid has a molecular weight of 453.45 g/mol, XLogP of 4.51, 1 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (15S,16S)-3,16-dihydroxy-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(26),2,5,7(27),8,10,12,20,22,24-decaene-16-carboxylic acid is sourced from PubChem (CID 91225313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).