(2R,4R,10S,11R,14S,15S,22R,23R,24R,25S)-25-[(2R,3S,4R,6S)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-14-ethyl-2,4,11,15,22,24-hexamethyl-7-[[3-(1,3-thiazol-2-yl)phenyl]methoxyimino]-5,9,13,16-tetraoxa-18,21-diazatetracyclo[13.6.2.24,10.018,23]pentacos-1(21)-ene-12,17-dione

C45H65N5O10S — CID 135756145

IUPAC(2R,4R,10S,11R,14S,15S,22R,23R,24R,25S)-25-[(2R,3S,4R,6S)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-14-ethyl-2,4,11,15,22,24-hexamethyl-7-[[3-(1,3-thiazol-2-yl)phenyl]methoxyimino]-5,9,13,16-tetraoxa-18,21-diazatetracyclo[13.6.2.24,10.018,23]pentacos-1(21)-ene-12,17-dione
SMILESCC[C@@H]1OC(=O)[C@H](C)[C@H]2OCC(=NOCc3cccc(-c4nccs4)c3)CO[C@](C)(C[C@@H](C)C3=NCCN4C(=O)O[C@@]1(C)[C@H]4[C@H]3C)[C@@H](O[C@H]1O[C@@H](C)C[C@@H](N(C)C)[C@@H]1O)[C@@H]2C
InChIInChI=1S/C45H65N5O10S/c1-11-34-45(8)38-27(4)35(46-15-17-50(38)43(53)60-45)25(2)21-44(7)39(59-42-36(51)33(49(9)10)19-26(3)57-42)28(5)37(29(6)41(52)58-34)54-23-32(24-55-44)48-56-22-30-13-12-14-31(20-30)40-47-16-18-61-40/h12-14,16,18,20,25-29,33-34,36-39,42,51H,11,15,17,19,21-24H2,1-10H3/t25-,26+,27+,28-,29-,33-,34+,36+,37+,38-,39+,42-,44-,45-/m1/s1
InChIKeyWDGSSDLPONKWPD-WFXHODMPSA-N
MW868.11 g/mol
LogP5.97
Rot. Bonds8

About (2R,4R,10S,11R,14S,15S,22R,23R,24R,25S)-25-[(2R,3S,4R,6S)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-14-ethyl-2,4,11,15,22,24-hexamethyl-7-[[3-(1,3-thiazol-2-yl)phenyl]methoxyimino]-5,9,13,16-tetraoxa-18,21-diazatetracyclo[13.6.2.24,10.018,23]pentacos-1(21)-ene-12,17-dione

(2R,4R,10S,11R,14S,15S,22R,23R,24R,25S)-25-[(2R,3S,4R,6S)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-14-ethyl-2,4,11,15,22,24-hexamethyl-7-[[3-(1,3-thiazol-2-yl)phenyl]methoxyimino]-5,9,13,16-tetraoxa-18,21-diazatetracyclo[13.6.2.24,10.018,23]pentacos-1(21)-ene-12,17-dione (PubChem CID 135756145) has the molecular formula C45H65N5O10S and a molecular weight of 868.11 g/mol. Its IUPAC name is (2R,4R,10S,11R,14S,15S,22R,23R,24R,25S)-25-[(2R,3S,4R,6S)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-14-ethyl-2,4,11,15,22,24-hexamethyl-7-[[3-(1,3-thiazol-2-yl)phenyl]methoxyimino]-5,9,13,16-tetraoxa-18,21-diazatetracyclo[13.6.2.24,10.018,23]pentacos-1(21)-ene-12,17-dione.

Molecular Properties

Compound Name(2R,4R,10S,11R,14S,15S,22R,23R,24R,25S)-25-[(2R,3S,4R,6S)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-14-ethyl-2,4,11,15,22,24-hexamethyl-7-[[3-(1,3-thiazol-2-yl)phenyl]methoxyimino]-5,9,13,16-tetraoxa-18,21-diazatetracyclo[13.6.2.24,10.018,23]pentacos-1(21)-ene-12,17-dione
PubChem CID135756145
Molecular FormulaC45H65N5O10S
Molecular Weight868.11 g/mol
Exact Mass867.45
IUPAC Name(2R,4R,10S,11R,14S,15S,22R,23R,24R,25S)-25-[(2R,3S,4R,6S)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-14-ethyl-2,4,11,15,22,24-hexamethyl-7-[[3-(1,3-thiazol-2-yl)phenyl]methoxyimino]-5,9,13,16-tetraoxa-18,21-diazatetracyclo[13.6.2.24,10.018,23]pentacos-1(21)-ene-12,17-dione
SMILESCC[C@@H]1OC(=O)[C@H](C)[C@H]2OCC(=NOCc3cccc(-c4nccs4)c3)CO[C@](C)(C[C@@H](C)C3=NCCN4C(=O)O[C@@]1(C)[C@H]4[C@H]3C)[C@@H](O[C@H]1O[C@@H](C)C[C@@H](N(C)C)[C@@H]1O)[C@@H]2C
InChIInChI=1S/C45H65N5O10S/c1-11-34-45(8)38-27(4)35(46-15-17-50(38)43(53)60-45)25(2)21-44(7)39(59-42-36(51)33(49(9)10)19-26(3)57-42)28(5)37(29(6)41(52)58-34)54-23-32(24-55-44)48-56-22-30-13-12-14-31(20-30)40-47-16-18-61-40/h12-14,16,18,20,25-29,33-34,36-39,42,51H,11,15,17,19,21-24H2,1-10H3/t25-,26+,27+,28-,29-,33-,34+,36+,37+,38-,39+,42-,44-,45-/m1/s1
InChIKeyWDGSSDLPONKWPD-WFXHODMPSA-N
XLogP5.97
TPSA163.07 Ų
H-Bond Donors1
H-Bond Acceptors15
Rotatable Bonds8
Heavy Atoms61
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500868.11
LogP ≤ 55.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze (2R,4R,10S,11R,14S,15S,22R,23R,24R,25S)-25-[(2R,3S,4R,6S)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-14-ethyl-2,4,11,15,22,24-hexamethyl-7-[[3-(1,3-thiazol-2-yl)phenyl]methoxyimino]-5,9,13,16-tetraoxa-18,21-diazatetracyclo[13.6.2.24,10.018,23]pentacos-1(21)-ene-12,17-dione with MolForge

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Related Compounds

(2R,4R,7E,10S,11R,14R,15S,22R,23R,24S,25R)-25-[(2R,3S,4R,6S)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-14-ethyl-2,4,11,15,22,24-hexamethyl-7-[[2-(1,3-thiazol-2-yl)phenyl]methoxyimino]-5,9,13,16-tetraoxa-18,21-diazatetracyclo[13.6.2.24,10.018,23]pentacos-1(21)-ene-12,17-dione
CID 11650852
(2R,4R,7E,10S,11R,14R,15S,22R,23R,24S,25R)-25-[(2R,3S,4R,6S)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-14-ethyl-2,4,11,15,22,24-hexamethyl-7-[(4-phenylphenyl)methoxyimino]-5,9,13,16-tetraoxa-18,21-diazatetracyclo[13.6.2.24,10.018,23]pentacos-1(21)-ene-12,17-dione
CID 11693586
(2R,4R,7E,10S,11R,14R,15S,22R,23R,24S,25R)-25-[(2R,3S,4R,6S)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-14-ethyl-2,4,11,15,22,24-hexamethyl-7-(pyrido[2,3-b]pyrazin-3-ylmethoxyimino)-5,9,13,16-tetraoxa-18,21-diazatetracyclo[13.6.2.24,10.018,23]pentacos-1(21)-ene-12,17-dione
CID 11707700
(2R,4R,7E,10S,11R,14R,15S,22R,23R,24S,25R)-25-[(2R,3S,4R,6S)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-14-ethyl-2,4,11,15,22,24-hexamethyl-7-(1,5-naphthyridin-4-ylmethoxyimino)-5,9,13,16-tetraoxa-18,21-diazatetracyclo[13.6.2.24,10.018,23]pentacos-1(21)-ene-12,17-dione
CID 11535199
(2R,4R,7E,10S,11R,14R,15S,22R,23R,24S,25R)-7-[(6-amino-2-pyridinyl)methoxyimino]-25-[(2R,3S,4R,6S)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-14-ethyl-2,4,11,15,22,24-hexamethyl-5,9,13,16-tetraoxa-18,21-diazatetracyclo[13.6.2.24,10.018,23]pentacos-1(21)-ene-12,17-dione
CID 11578678
(2R,4R,10S,11R,14S,15S,22R,23R,24R,25S)-25-[(2R,3S,4R,6S)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-14-ethyl-2,4,11,15,22,24-hexamethyl-7-[[6-(1,2-oxazol-5-yl)-3-pyridinyl]methoxyimino]-5,9,13,16-tetraoxa-18,21-diazatetracyclo[13.6.2.24,10.018,23]pentacos-1(21)-ene-12,17-dione
CID 21457978
(2R,4R,10S,11R,14S,15S,22R,23R,24R,25S)-7-[(6-aminopyrido[2,3-b]pyrazin-3-yl)methoxyimino]-25-[(2R,3S,4R,6S)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-14-ethyl-2,4,11,15,22,24-hexamethyl-5,9,13,16-tetraoxa-18,21-diazatetracyclo[13.6.2.24,10.018,23]pentacos-1(21)-ene-12,17-dione
CID 21457979
2-[[(2R,4R,10S,11S,14R,15S,22R,23R,24S,25R)-25-[(2R,3S,4R,6S)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-14-ethyl-2,4,11,15,22,24-hexamethyl-12,17-dioxo-5,9,13,16-tetraoxa-18,21-diazatetracyclo[13.6.2.24,10.018,23]pentacos-1(21)-en-7-ylidene]amino]oxy-N-(4-phenylphenyl)acetamide
CID 15976565
(1R,3R,8R,11R,12S,15E,18R,19R)-18-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-8-ethyl-1,3,5,7,11,19-hexamethyl-15-[[4-(1,3-thiazol-2-yl)phenyl]methoxyimino]-9,13,17,20-tetraoxatricyclo[10.5.2.14,7]icosane-6,10-dione
CID 24889032
(2R,4R,7E,10S,11R,14R,15S,22R,23R,24S,25R)-25-[(2R,3S,4R,6S)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-14-ethyl-2,4,11,15,22,24-hexamethyl-7-(quinolin-3-ylmethylidene)-5,9,13,16-tetraoxa-18,21-diazatetracyclo[13.6.2.24,10.018,23]pentacos-1(21)-ene-12,17-dione
CID 11513394
(1S,2R,5R,6S,10S,11R,13R,15R,18E,21S,22R)-18-[(2-amino-4-pyridinyl)methoxyimino]-22-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-5-ethyl-2,6,11,13,15,21-hexamethyl-4,7,16,20-tetraoxatricyclo[13.5.2.06,10]docosane-3,8,12-trione
CID 11629204
(1R,3R,8R,11R,12S,15E,18R,19R)-18-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-8-ethyl-1,3,5,7,11,19-hexamethyl-15-[[2-(1,3-thiazol-2-yl)phenyl]methoxyimino]-9,13,17,20-tetraoxatricyclo[10.5.2.14,7]icosane-6,10-dione
CID 24888860

Frequently Asked Questions

What is the IUPAC name of (2R,4R,10S,11R,14S,15S,22R,23R,24R,25S)-25-[(2R,3S,4R,6S)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-14-ethyl-2,4,11,15,22,24-hexamethyl-7-[[3-(1,3-thiazol-2-yl)phenyl]methoxyimino]-5,9,13,16-tetraoxa-18,21-diazatetracyclo[13.6.2.24,10.018,23]pentacos-1(21)-ene-12,17-dione?
The IUPAC name of (2R,4R,10S,11R,14S,15S,22R,23R,24R,25S)-25-[(2R,3S,4R,6S)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-14-ethyl-2,4,11,15,22,24-hexamethyl-7-[[3-(1,3-thiazol-2-yl)phenyl]methoxyimino]-5,9,13,16-tetraoxa-18,21-diazatetracyclo[13.6.2.24,10.018,23]pentacos-1(21)-ene-12,17-dione (CID 135756145) is (2R,4R,10S,11R,14S,15S,22R,23R,24R,25S)-25-[(2R,3S,4R,6S)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-14-ethyl-2,4,11,15,22,24-hexamethyl-7-[[3-(1,3-thiazol-2-yl)phenyl]methoxyimino]-5,9,13,16-tetraoxa-18,21-diazatetracyclo[13.6.2.24,10.018,23]pentacos-1(21)-ene-12,17-dione.
What is the SMILES notation for (2R,4R,10S,11R,14S,15S,22R,23R,24R,25S)-25-[(2R,3S,4R,6S)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-14-ethyl-2,4,11,15,22,24-hexamethyl-7-[[3-(1,3-thiazol-2-yl)phenyl]methoxyimino]-5,9,13,16-tetraoxa-18,21-diazatetracyclo[13.6.2.24,10.018,23]pentacos-1(21)-ene-12,17-dione?
The canonical SMILES for (2R,4R,10S,11R,14S,15S,22R,23R,24R,25S)-25-[(2R,3S,4R,6S)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-14-ethyl-2,4,11,15,22,24-hexamethyl-7-[[3-(1,3-thiazol-2-yl)phenyl]methoxyimino]-5,9,13,16-tetraoxa-18,21-diazatetracyclo[13.6.2.24,10.018,23]pentacos-1(21)-ene-12,17-dione is CC[C@@H]1OC(=O)[C@H](C)[C@H]2OCC(=NOCc3cccc(-c4nccs4)c3)CO[C@](C)(C[C@@H](C)C3=NCCN4C(=O)O[C@@]1(C)[C@H]4[C@H]3C)[C@@H](O[C@H]1O[C@@H](C)C[C@@H](N(C)C)[C@@H]1O)[C@@H]2C.
What is the InChIKey of (2R,4R,10S,11R,14S,15S,22R,23R,24R,25S)-25-[(2R,3S,4R,6S)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-14-ethyl-2,4,11,15,22,24-hexamethyl-7-[[3-(1,3-thiazol-2-yl)phenyl]methoxyimino]-5,9,13,16-tetraoxa-18,21-diazatetracyclo[13.6.2.24,10.018,23]pentacos-1(21)-ene-12,17-dione?
The InChIKey is WDGSSDLPONKWPD-WFXHODMPSA-N. The full InChI is InChI=1S/C45H65N5O10S/c1-11-34-45(8)38-27(4)35(46-15-17-50(38)43(53)60-45)25(2)21-44(7)39(59-42-36(51)33(49(9)10)19-26(3)57-42)28(5)37(29(6)41(52)58-34)54-23-32(24-55-44)48-56-22-30-13-12-14-31(20-30)40-47-16-18-61-40/h12-14,16,18,20,25-29,33-34,36-39,42,51H,11,15,17,19,21-24H2,1-10H3/t25-,26+,27+,28-,29-,33-,34+,36+,37+,38-,39+,42-,44-,45-/m1/s1.
What are the key properties of (2R,4R,10S,11R,14S,15S,22R,23R,24R,25S)-25-[(2R,3S,4R,6S)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-14-ethyl-2,4,11,15,22,24-hexamethyl-7-[[3-(1,3-thiazol-2-yl)phenyl]methoxyimino]-5,9,13,16-tetraoxa-18,21-diazatetracyclo[13.6.2.24,10.018,23]pentacos-1(21)-ene-12,17-dione?
(2R,4R,10S,11R,14S,15S,22R,23R,24R,25S)-25-[(2R,3S,4R,6S)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-14-ethyl-2,4,11,15,22,24-hexamethyl-7-[[3-(1,3-thiazol-2-yl)phenyl]methoxyimino]-5,9,13,16-tetraoxa-18,21-diazatetracyclo[13.6.2.24,10.018,23]pentacos-1(21)-ene-12,17-dione has a molecular weight of 868.11 g/mol, XLogP of 5.97, 8 rotatable bonds, 1 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4R,10S,11R,14S,15S,22R,23R,24R,25S)-25-[(2R,3S,4R,6S)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-14-ethyl-2,4,11,15,22,24-hexamethyl-7-[[3-(1,3-thiazol-2-yl)phenyl]methoxyimino]-5,9,13,16-tetraoxa-18,21-diazatetracyclo[13.6.2.24,10.018,23]pentacos-1(21)-ene-12,17-dione is sourced from PubChem (CID 135756145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).