(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

C48H68N4O10 — CID 11693586

IUPAC(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
SMILESCC[C@H]1OC(=O)[C@H](C)[C@H]2OC/C(=N\OCc3ccc(-c4ccccc4)cc3)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/C48H68N4O10/c1-11-38-48(8)42-30(4)39(49-21-22-52(42)46(55)62-48)28(2)24-47(7)43(61-45-40(53)37(51(9)10)23-29(3)59-45)31(5)41(32(6)44(54)60-38)56-26-36(27-57-47)50-58-25-33-17-19-35(20-18-33)34-15-13-12-14-16-34/h12-20,28-32,37-38,40-43,45,53H,11,21-27H2,1-10H3/b50-36+/t28-,29+,30+,31+,32-,37-,38-,40+,41+,42-,43-,45-,47-,48-/m1/s1
InChIKeySXGPMPCUQCRQPK-GHBUXVBDSA-N
MW861.09 g/mol
LogP6.52
Rot. Bonds8

About (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

(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 (PubChem CID 11693586) has the molecular formula C48H68N4O10 and a molecular weight of 861.09 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID11693586
Molecular FormulaC48H68N4O10
Molecular Weight861.09 g/mol
Exact Mass860.49
IUPAC Name(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
SMILESCC[C@H]1OC(=O)[C@H](C)[C@H]2OC/C(=N\OCc3ccc(-c4ccccc4)cc3)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/C48H68N4O10/c1-11-38-48(8)42-30(4)39(49-21-22-52(42)46(55)62-48)28(2)24-47(7)43(61-45-40(53)37(51(9)10)23-29(3)59-45)31(5)41(32(6)44(54)60-38)56-26-36(27-57-47)50-58-25-33-17-19-35(20-18-33)34-15-13-12-14-16-34/h12-20,28-32,37-38,40-43,45,53H,11,21-27H2,1-10H3/b50-36+/t28-,29+,30+,31+,32-,37-,38-,40+,41+,42-,43-,45-,47-,48-/m1/s1
InChIKeySXGPMPCUQCRQPK-GHBUXVBDSA-N
XLogP6.52
TPSA150.18 Ų
H-Bond Donors1
H-Bond Acceptors13
Rotatable Bonds8
Heavy Atoms62
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500861.09
LogP ≤ 56.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze (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 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-(naphthalen-2-ylmethoxyimino)-5,9,13,16-tetraoxa-18,21-diazatetracyclo[13.6.2.24,10.018,23]pentacos-1(21)-ene-12,17-dione
CID 11672333
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
(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
(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,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-[(6-pyridin-2-yl-2-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 11607560
(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)-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-[[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,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
(1S,2R,5R,6S,10S,11R,13R,15R,18Z,21S,22R)-22-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-5-ethyl-2,6,11,13,15,21-hexamethyl-18-[(4-phenylphenyl)methoxyimino]-4,7,16,20-tetraoxatricyclo[13.5.2.06,10]docosane-3,8,12-trione
CID 11600340
(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

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC[C@H]1OC(=O)[C@H](C)[C@H]2OC/C(=N\OCc3ccc(-c4ccccc4)cc3)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,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?
The InChIKey is SXGPMPCUQCRQPK-GHBUXVBDSA-N. The full InChI is InChI=1S/C48H68N4O10/c1-11-38-48(8)42-30(4)39(49-21-22-52(42)46(55)62-48)28(2)24-47(7)43(61-45-40(53)37(51(9)10)23-29(3)59-45)31(5)41(32(6)44(54)60-38)56-26-36(27-57-47)50-58-25-33-17-19-35(20-18-33)34-15-13-12-14-16-34/h12-20,28-32,37-38,40-43,45,53H,11,21-27H2,1-10H3/b50-36+/t28-,29+,30+,31+,32-,37-,38-,40+,41+,42-,43-,45-,47-,48-/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 861.09 g/mol, XLogP of 6.52, 8 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 11693586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).