(1R,13S,16S,22S,25S)-16-hydroxy-25-(hydroxymethyl)-7,7,26,26-tetramethyl-6,24-dioxa-12,14,20-triazaheptacyclo[11.10.3.01,13.02,11.05,10.014,22.016,20]hexacosa-2(11),3,5(10),8-tetraene-15,21-dione

C26H31N3O6 — CID 170990478

IUPAC(1R,13S,16S,22S,25S)-16-hydroxy-25-(hydroxymethyl)-7,7,26,26-tetramethyl-6,24-dioxa-12,14,20-triazaheptacyclo[11.10.3.01,13.02,11.05,10.014,22.016,20]hexacosa-2(11),3,5(10),8-tetraene-15,21-dione
SMILESCC1(C)C=Cc2c(ccc3c2N[C@@]24N5C(=O)[C@@]6(O)CCCN6C(=O)[C@@H]5C[C@@]32O[C@H](CO)C4(C)C)O1
InChIInChI=1S/C26H31N3O6/c1-22(2)10-8-14-17(34-22)7-6-15-19(14)27-26-23(3,4)18(13-30)35-24(15,26)12-16-20(31)28-11-5-9-25(28,33)21(32)29(16)26/h6-8,10,16,18,27,30,33H,5,9,11-13H2,1-4H3/t16-,18+,24+,25-,26-/m0/s1
InChIKeyNWGFWOCPCGSAFK-LKFMNQBISA-N
MW481.55 g/mol
LogP1.53
Rot. Bonds1

About (1R,13S,16S,22S,25S)-16-hydroxy-25-(hydroxymethyl)-7,7,26,26-tetramethyl-6,24-dioxa-12,14,20-triazaheptacyclo[11.10.3.01,13.02,11.05,10.014,22.016,20]hexacosa-2(11),3,5(10),8-tetraene-15,21-dione

(1R,13S,16S,22S,25S)-16-hydroxy-25-(hydroxymethyl)-7,7,26,26-tetramethyl-6,24-dioxa-12,14,20-triazaheptacyclo[11.10.3.01,13.02,11.05,10.014,22.016,20]hexacosa-2(11),3,5(10),8-tetraene-15,21-dione (PubChem CID 170990478) has the molecular formula C26H31N3O6 and a molecular weight of 481.55 g/mol. Its IUPAC name is (1R,13S,16S,22S,25S)-16-hydroxy-25-(hydroxymethyl)-7,7,26,26-tetramethyl-6,24-dioxa-12,14,20-triazaheptacyclo[11.10.3.01,13.02,11.05,10.014,22.016,20]hexacosa-2(11),3,5(10),8-tetraene-15,21-dione.

Molecular Properties

Compound Name(1R,13S,16S,22S,25S)-16-hydroxy-25-(hydroxymethyl)-7,7,26,26-tetramethyl-6,24-dioxa-12,14,20-triazaheptacyclo[11.10.3.01,13.02,11.05,10.014,22.016,20]hexacosa-2(11),3,5(10),8-tetraene-15,21-dione
PubChem CID170990478
Molecular FormulaC26H31N3O6
Molecular Weight481.55 g/mol
Exact Mass481.22
IUPAC Name(1R,13S,16S,22S,25S)-16-hydroxy-25-(hydroxymethyl)-7,7,26,26-tetramethyl-6,24-dioxa-12,14,20-triazaheptacyclo[11.10.3.01,13.02,11.05,10.014,22.016,20]hexacosa-2(11),3,5(10),8-tetraene-15,21-dione
SMILESCC1(C)C=Cc2c(ccc3c2N[C@@]24N5C(=O)[C@@]6(O)CCCN6C(=O)[C@@H]5C[C@@]32O[C@H](CO)C4(C)C)O1
InChIInChI=1S/C26H31N3O6/c1-22(2)10-8-14-17(34-22)7-6-15-19(14)27-26-23(3,4)18(13-30)35-24(15,26)12-16-20(31)28-11-5-9-25(28,33)21(32)29(16)26/h6-8,10,16,18,27,30,33H,5,9,11-13H2,1-4H3/t16-,18+,24+,25-,26-/m0/s1
InChIKeyNWGFWOCPCGSAFK-LKFMNQBISA-N
XLogP1.53
TPSA111.57 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.55
LogP ≤ 51.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze (1R,13S,16S,22S,25S)-16-hydroxy-25-(hydroxymethyl)-7,7,26,26-tetramethyl-6,24-dioxa-12,14,20-triazaheptacyclo[11.10.3.01,13.02,11.05,10.014,22.016,20]hexacosa-2(11),3,5(10),8-tetraene-15,21-dione with MolForge

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Related Compounds

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(3S)-3-[[(3R)-7,7-dimethyl-3-(2-methylbut-3-en-2-yl)-2-oxo-1H-pyrano[2,3-g]indol-3-yl]methyl]-8a-hydroxy-3,6,7,8-tetrahydro-2H-pyrrolo[1,2-a]pyrazine-1,4-dione
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(1'S,3S,7'S,9'S)-7,7,10',10'-tetramethylspiro[1H-pyrano[2,3-g]indole-3,11'-3,13-diazatetracyclo[5.5.2.01,9.03,7]tetradecane]-2,2',14'-trione
CID 101471534
(1'S,3R,7'S,9'R)-7,7,10',10'-tetramethylspiro[1H-pyrano[2,3-g]indole-3,11'-3,13-diazatetracyclo[5.5.2.01,9.03,7]tetradecane]-2,2',14'-trione
CID 25163953
(1R,7S,9R,11R)-1'-hydroxy-7',7',10,10-tetramethylspiro[3,13-diazatetracyclo[5.5.2.01,9.03,7]tetradecane-11,3'-pyrano[2,3-g]indole]-2,2',14-trione
CID 98051072
(1S,7R,9R,11R)-1'-hydroxy-7',7',10,10-tetramethylspiro[3,13-diazatetracyclo[5.5.2.01,9.03,7]tetradecane-11,3'-pyrano[2,3-g]indole]-2,2',14-trione
CID 162870703
(1S,3R,17S,19R)-3-hydroxy-9,9,16,16-tetramethyl-14-oxido-8-oxa-14,23,25-triazaheptacyclo[17.5.2.01,17.03,15.04,13.07,12.019,23]hexacosa-4(13),5,7(12),10-tetraene-24,26-dione
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(1S,3R,17S,19R)-3-hydroxy-9,9,16,16-tetramethyl-14-oxido-8-oxa-23,25-diaza-14-azoniaheptacyclo[17.5.2.01,17.03,15.04,13.07,12.019,23]hexacosa-4(13),5,7(12),10-tetraene-24,26-dione
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CID 100892181
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(1R,2S,4R,10S,12S,26R,27R,28S,42S,44S)-15,26,39-trihydroxy-13,13,20,20,34,34,41,41-octamethyl-21,33-dioxa-3,6,15,39,48,50-hexazapentadecacyclo[42.5.2.13,10.01,42.02,28.04,12.04,27.06,10.014,26.016,25.017,22.028,40.029,38.032,37.044,48]dopentaconta-16(25),17(22),18,23,29(38),30,32(37),35-octaene-5,49,51,52-tetrone
CID 163121925

Frequently Asked Questions

What is the IUPAC name of (1R,13S,16S,22S,25S)-16-hydroxy-25-(hydroxymethyl)-7,7,26,26-tetramethyl-6,24-dioxa-12,14,20-triazaheptacyclo[11.10.3.01,13.02,11.05,10.014,22.016,20]hexacosa-2(11),3,5(10),8-tetraene-15,21-dione?
The IUPAC name of (1R,13S,16S,22S,25S)-16-hydroxy-25-(hydroxymethyl)-7,7,26,26-tetramethyl-6,24-dioxa-12,14,20-triazaheptacyclo[11.10.3.01,13.02,11.05,10.014,22.016,20]hexacosa-2(11),3,5(10),8-tetraene-15,21-dione (CID 170990478) is (1R,13S,16S,22S,25S)-16-hydroxy-25-(hydroxymethyl)-7,7,26,26-tetramethyl-6,24-dioxa-12,14,20-triazaheptacyclo[11.10.3.01,13.02,11.05,10.014,22.016,20]hexacosa-2(11),3,5(10),8-tetraene-15,21-dione.
What is the SMILES notation for (1R,13S,16S,22S,25S)-16-hydroxy-25-(hydroxymethyl)-7,7,26,26-tetramethyl-6,24-dioxa-12,14,20-triazaheptacyclo[11.10.3.01,13.02,11.05,10.014,22.016,20]hexacosa-2(11),3,5(10),8-tetraene-15,21-dione?
The canonical SMILES for (1R,13S,16S,22S,25S)-16-hydroxy-25-(hydroxymethyl)-7,7,26,26-tetramethyl-6,24-dioxa-12,14,20-triazaheptacyclo[11.10.3.01,13.02,11.05,10.014,22.016,20]hexacosa-2(11),3,5(10),8-tetraene-15,21-dione is CC1(C)C=Cc2c(ccc3c2N[C@@]24N5C(=O)[C@@]6(O)CCCN6C(=O)[C@@H]5C[C@@]32O[C@H](CO)C4(C)C)O1.
What is the InChIKey of (1R,13S,16S,22S,25S)-16-hydroxy-25-(hydroxymethyl)-7,7,26,26-tetramethyl-6,24-dioxa-12,14,20-triazaheptacyclo[11.10.3.01,13.02,11.05,10.014,22.016,20]hexacosa-2(11),3,5(10),8-tetraene-15,21-dione?
The InChIKey is NWGFWOCPCGSAFK-LKFMNQBISA-N. The full InChI is InChI=1S/C26H31N3O6/c1-22(2)10-8-14-17(34-22)7-6-15-19(14)27-26-23(3,4)18(13-30)35-24(15,26)12-16-20(31)28-11-5-9-25(28,33)21(32)29(16)26/h6-8,10,16,18,27,30,33H,5,9,11-13H2,1-4H3/t16-,18+,24+,25-,26-/m0/s1.
What are the key properties of (1R,13S,16S,22S,25S)-16-hydroxy-25-(hydroxymethyl)-7,7,26,26-tetramethyl-6,24-dioxa-12,14,20-triazaheptacyclo[11.10.3.01,13.02,11.05,10.014,22.016,20]hexacosa-2(11),3,5(10),8-tetraene-15,21-dione?
(1R,13S,16S,22S,25S)-16-hydroxy-25-(hydroxymethyl)-7,7,26,26-tetramethyl-6,24-dioxa-12,14,20-triazaheptacyclo[11.10.3.01,13.02,11.05,10.014,22.016,20]hexacosa-2(11),3,5(10),8-tetraene-15,21-dione has a molecular weight of 481.55 g/mol, XLogP of 1.53, 1 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,13S,16S,22S,25S)-16-hydroxy-25-(hydroxymethyl)-7,7,26,26-tetramethyl-6,24-dioxa-12,14,20-triazaheptacyclo[11.10.3.01,13.02,11.05,10.014,22.016,20]hexacosa-2(11),3,5(10),8-tetraene-15,21-dione is sourced from PubChem (CID 170990478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).