(2S,3R,6R,17E,19E,21R,22S)-22-hydroxy-13,21-dimethoxy-2,6,10,12,17-pentamethyl-25-oxa-10,23-diazapentacyclo[20.3.1.111,15.03,5.03,6]heptacosa-11,13,15(27),17,19-pentaene-9,24-dione

C31H42N2O6 — CID 145202521

IUPAC(2S,3R,6R,17E,19E,21R,22S)-22-hydroxy-13,21-dimethoxy-2,6,10,12,17-pentamethyl-25-oxa-10,23-diazapentacyclo[20.3.1.111,15.03,5.03,6]heptacosa-11,13,15(27),17,19-pentaene-9,24-dione
SMILESCOc1cc2cc(c1C)N(C)C(=O)CC[C@]1(C)C3C[C@]31[C@H](C)C1C[C@@](O)(NC(=O)O1)[C@H](OC)/C=C\C=C(/C)C2
InChIInChI=1S/C31H42N2O6/c1-18-9-8-10-26(38-7)31(36)16-24(39-28(35)32-31)20(3)30-17-25(30)29(30,4)12-11-27(34)33(5)22-14-21(13-18)15-23(37-6)19(22)2/h8-10,14-15,20,24-26,36H,11-13,16-17H2,1-7H3,(H,32,35)/b10-8-,18-9+/t20-,24?,25?,26-,29-,30+,31+/m1/s1
InChIKeyXBFHEODUKWYAJE-LFYYNLINSA-N
MW538.69 g/mol
LogP4.67
Rot. Bonds2

About (2S,3R,6R,17E,19E,21R,22S)-22-hydroxy-13,21-dimethoxy-2,6,10,12,17-pentamethyl-25-oxa-10,23-diazapentacyclo[20.3.1.111,15.03,5.03,6]heptacosa-11,13,15(27),17,19-pentaene-9,24-dione

(2S,3R,6R,17E,19E,21R,22S)-22-hydroxy-13,21-dimethoxy-2,6,10,12,17-pentamethyl-25-oxa-10,23-diazapentacyclo[20.3.1.111,15.03,5.03,6]heptacosa-11,13,15(27),17,19-pentaene-9,24-dione (PubChem CID 145202521) has the molecular formula C31H42N2O6 and a molecular weight of 538.69 g/mol. Its IUPAC name is (2S,3R,6R,17E,19E,21R,22S)-22-hydroxy-13,21-dimethoxy-2,6,10,12,17-pentamethyl-25-oxa-10,23-diazapentacyclo[20.3.1.111,15.03,5.03,6]heptacosa-11,13,15(27),17,19-pentaene-9,24-dione.

Molecular Properties

Compound Name(2S,3R,6R,17E,19E,21R,22S)-22-hydroxy-13,21-dimethoxy-2,6,10,12,17-pentamethyl-25-oxa-10,23-diazapentacyclo[20.3.1.111,15.03,5.03,6]heptacosa-11,13,15(27),17,19-pentaene-9,24-dione
PubChem CID145202521
Molecular FormulaC31H42N2O6
Molecular Weight538.69 g/mol
Exact Mass538.30
IUPAC Name(2S,3R,6R,17E,19E,21R,22S)-22-hydroxy-13,21-dimethoxy-2,6,10,12,17-pentamethyl-25-oxa-10,23-diazapentacyclo[20.3.1.111,15.03,5.03,6]heptacosa-11,13,15(27),17,19-pentaene-9,24-dione
SMILESCOc1cc2cc(c1C)N(C)C(=O)CC[C@]1(C)C3C[C@]31[C@H](C)C1C[C@@](O)(NC(=O)O1)[C@H](OC)/C=C\C=C(/C)C2
InChIInChI=1S/C31H42N2O6/c1-18-9-8-10-26(38-7)31(36)16-24(39-28(35)32-31)20(3)30-17-25(30)29(30,4)12-11-27(34)33(5)22-14-21(13-18)15-23(37-6)19(22)2/h8-10,14-15,20,24-26,36H,11-13,16-17H2,1-7H3,(H,32,35)/b10-8-,18-9+/t20-,24?,25?,26-,29-,30+,31+/m1/s1
InChIKeyXBFHEODUKWYAJE-LFYYNLINSA-N
XLogP4.67
TPSA97.33 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500538.69
LogP ≤ 54.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (2S,3R,6R,17E,19E,21R,22S)-22-hydroxy-13,21-dimethoxy-2,6,10,12,17-pentamethyl-25-oxa-10,23-diazapentacyclo[20.3.1.111,15.03,5.03,6]heptacosa-11,13,15(27),17,19-pentaene-9,24-dione with MolForge

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Related Compounds

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[(1S,3R,7S,17E,19E,21R,22S)-12-chloro-22-hydroxy-13,21-dimethoxy-2,6,10,17-tetramethyl-9,24-dioxo-25-oxa-10,23-diazapentacyclo[20.3.1.111,15.03,5.03,6]heptacosa-11,13,15(27),17,19-pentaen-7-yl] (2S)-2-[methyl(3-sulfanylpropanoyl)amino]propanoate
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CID 144918022
(3E,5E,14E)-21-chloro-8,16-dihydroxy-7,22-dimethoxy-3,13,15,19-tetramethyl-11-oxa-9,19-diazatricyclo[18.3.1.18,12]pentacosa-1(24),3,5,14,20,22-hexaene-10,18-dione
CID 5373233
(16E,18E)-11-chloro-6,21-dihydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaene-8,23-dione
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(1S,2R,3S,5S,6S,16E,18E,20R,21S)-11-chloro-21-hydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-6-[(2-methylpropan-2-yl)oxy]-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaene-8,23-dione
CID 89115833
[(1S,2R,3S,5S,6S,16E,18E,20R,21S)-21-hydroxy-12,20-dimethoxy-2,5,9,11,16-pentamethyl-8,23-dioxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl] (2S)-2-[methyl(3-sulfanylpropanoyl)amino]propanoate
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CID 167077366
[(1S,2R,3S,5S,6S,16Z,18Z,20R,21S)-11-chloro-21-hydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-8,23-dioxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl] acetate
CID 131881312
[(16Z,18Z)-11-chloro-21-hydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-8,23-dioxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl] 3-methylbutanoate
CID 6242190
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CID 5358486

Frequently Asked Questions

What is the IUPAC name of (2S,3R,6R,17E,19E,21R,22S)-22-hydroxy-13,21-dimethoxy-2,6,10,12,17-pentamethyl-25-oxa-10,23-diazapentacyclo[20.3.1.111,15.03,5.03,6]heptacosa-11,13,15(27),17,19-pentaene-9,24-dione?
The IUPAC name of (2S,3R,6R,17E,19E,21R,22S)-22-hydroxy-13,21-dimethoxy-2,6,10,12,17-pentamethyl-25-oxa-10,23-diazapentacyclo[20.3.1.111,15.03,5.03,6]heptacosa-11,13,15(27),17,19-pentaene-9,24-dione (CID 145202521) is (2S,3R,6R,17E,19E,21R,22S)-22-hydroxy-13,21-dimethoxy-2,6,10,12,17-pentamethyl-25-oxa-10,23-diazapentacyclo[20.3.1.111,15.03,5.03,6]heptacosa-11,13,15(27),17,19-pentaene-9,24-dione.
What is the SMILES notation for (2S,3R,6R,17E,19E,21R,22S)-22-hydroxy-13,21-dimethoxy-2,6,10,12,17-pentamethyl-25-oxa-10,23-diazapentacyclo[20.3.1.111,15.03,5.03,6]heptacosa-11,13,15(27),17,19-pentaene-9,24-dione?
The canonical SMILES for (2S,3R,6R,17E,19E,21R,22S)-22-hydroxy-13,21-dimethoxy-2,6,10,12,17-pentamethyl-25-oxa-10,23-diazapentacyclo[20.3.1.111,15.03,5.03,6]heptacosa-11,13,15(27),17,19-pentaene-9,24-dione is COc1cc2cc(c1C)N(C)C(=O)CC[C@]1(C)C3C[C@]31[C@H](C)C1C[C@@](O)(NC(=O)O1)[C@H](OC)/C=C\C=C(/C)C2.
What is the InChIKey of (2S,3R,6R,17E,19E,21R,22S)-22-hydroxy-13,21-dimethoxy-2,6,10,12,17-pentamethyl-25-oxa-10,23-diazapentacyclo[20.3.1.111,15.03,5.03,6]heptacosa-11,13,15(27),17,19-pentaene-9,24-dione?
The InChIKey is XBFHEODUKWYAJE-LFYYNLINSA-N. The full InChI is InChI=1S/C31H42N2O6/c1-18-9-8-10-26(38-7)31(36)16-24(39-28(35)32-31)20(3)30-17-25(30)29(30,4)12-11-27(34)33(5)22-14-21(13-18)15-23(37-6)19(22)2/h8-10,14-15,20,24-26,36H,11-13,16-17H2,1-7H3,(H,32,35)/b10-8-,18-9+/t20-,24?,25?,26-,29-,30+,31+/m1/s1.
What are the key properties of (2S,3R,6R,17E,19E,21R,22S)-22-hydroxy-13,21-dimethoxy-2,6,10,12,17-pentamethyl-25-oxa-10,23-diazapentacyclo[20.3.1.111,15.03,5.03,6]heptacosa-11,13,15(27),17,19-pentaene-9,24-dione?
(2S,3R,6R,17E,19E,21R,22S)-22-hydroxy-13,21-dimethoxy-2,6,10,12,17-pentamethyl-25-oxa-10,23-diazapentacyclo[20.3.1.111,15.03,5.03,6]heptacosa-11,13,15(27),17,19-pentaene-9,24-dione has a molecular weight of 538.69 g/mol, XLogP of 4.67, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,6R,17E,19E,21R,22S)-22-hydroxy-13,21-dimethoxy-2,6,10,12,17-pentamethyl-25-oxa-10,23-diazapentacyclo[20.3.1.111,15.03,5.03,6]heptacosa-11,13,15(27),17,19-pentaene-9,24-dione is sourced from PubChem (CID 145202521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).