(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

C44H64N6O11 — CID 21457978

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-[[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

(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 (PubChem CID 21457978) has the molecular formula C44H64N6O11 and a molecular weight of 853.03 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-[[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.

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-[[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
• PubChem CID: 21457978
• Molecular Formula: C44H64N6O11
• Molecular Weight: 853.03 g/mol
• Exact Mass: 852.46
• 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-[[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
• SMILES: CC[C@@H]1OC(=O)[C@H](C)[C@H]2OCC(=NOCc3ccc(-c4ccno4)nc3)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
• InChI: InChI=1S/C44H64N6O11/c1-11-34-44(8)38-26(4)35(45-16-17-50(38)42(53)60-44)24(2)19-43(7)39(59-41-36(51)32(49(9)10)18-25(3)57-41)27(5)37(28(6)40(52)58-34)54-22-30(23-55-43)48-56-21-29-12-13-31(46-20-29)33-14-15-47-61-33/h12-15,20,24-28,32,34,36-39,41,51H,11,16-19,21-23H2,1-10H3/t24-,25+,26+,27-,28-,32-,34+,36+,37+,38-,39+,41-,43-,44-/m1/s1
• InChIKey: MRHLGGOMIAVVRZ-VFGRGZMMSA-N
• XLogP: 4.90
• TPSA: 189.10 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 16
• Rotatable Bonds: 8
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	853.03
LogP ≤ 5	4.90
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

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

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-[[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?

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-[[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) 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-[[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.

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-[[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?

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-[[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 is CC[C@@H]1OC(=O)[C@H](C)[C@H]2OCC(=NOCc3ccc(-c4ccno4)nc3)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-[[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?

The InChIKey is MRHLGGOMIAVVRZ-VFGRGZMMSA-N. The full InChI is InChI=1S/C44H64N6O11/c1-11-34-44(8)38-26(4)35(45-16-17-50(38)42(53)60-44)24(2)19-43(7)39(59-41-36(51)32(49(9)10)18-25(3)57-41)27(5)37(28(6)40(52)58-34)54-22-30(23-55-43)48-56-21-29-12-13-31(46-20-29)33-14-15-47-61-33/h12-15,20,24-28,32,34,36-39,41,51H,11,16-19,21-23H2,1-10H3/t24-,25+,26+,27-,28-,32-,34+,36+,37+,38-,39+,41-,43-,44-/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-[[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?

(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 has a molecular weight of 853.03 g/mol, XLogP of 4.90, 8 rotatable bonds, 1 hydrogen bond donors, and 16 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-[[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 is sourced from PubChem (CID 21457978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).