(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

C43H64N8O10 — CID 21457979

About (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

(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 (PubChem CID 21457979) has the molecular formula C43H64N8O10 and a molecular weight of 853.03 g/mol. Its IUPAC name is (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.

Molecular Properties

• Compound Name: (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
• PubChem CID: 21457979
• Molecular Formula: C43H64N8O10
• Molecular Weight: 853.03 g/mol
• Exact Mass: 852.47
• IUPAC Name: (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
• SMILES: CC[C@@H]1OC(=O)[C@H](C)[C@H]2OCC(=NOCc3cnc4ccc(N)nc4n3)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/C43H64N8O10/c1-11-31-43(8)36-24(4)33(45-14-15-51(36)41(54)61-43)22(2)17-42(7)37(60-40-34(52)30(50(9)10)16-23(3)58-40)25(5)35(26(6)39(53)59-31)55-19-28(20-56-42)49-57-21-27-18-46-29-12-13-32(44)48-38(29)47-27/h12-13,18,22-26,30-31,34-37,40,52H,11,14-17,19-21H2,1-10H3,(H2,44,47,48)/t22-,23+,24+,25-,26-,30-,31+,34+,35+,36-,37+,40-,42-,43-/m1/s1
• InChIKey: BFYAPEVMKMPTHO-UGPLTQHZSA-N
• XLogP: 3.77
• TPSA: 214.87 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 17
• Rotatable Bonds: 7
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	853.03
LogP ≤ 5	3.77
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	17

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)-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?

The IUPAC name of (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) is (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.

What is the SMILES notation for (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?

The canonical SMILES for (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 is CC[C@@H]1OC(=O)[C@H](C)[C@H]2OCC(=NOCc3cnc4ccc(N)nc4n3)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)-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?

The InChIKey is BFYAPEVMKMPTHO-UGPLTQHZSA-N. The full InChI is InChI=1S/C43H64N8O10/c1-11-31-43(8)36-24(4)33(45-14-15-51(36)41(54)61-43)22(2)17-42(7)37(60-40-34(52)30(50(9)10)16-23(3)58-40)25(5)35(26(6)39(53)59-31)55-19-28(20-56-42)49-57-21-27-18-46-29-12-13-32(44)48-38(29)47-27/h12-13,18,22-26,30-31,34-37,40,52H,11,14-17,19-21H2,1-10H3,(H2,44,47,48)/t22-,23+,24+,25-,26-,30-,31+,34+,35+,36-,37+,40-,42-,43-/m1/s1.

What are the key properties of (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?

(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 has a molecular weight of 853.03 g/mol, XLogP of 3.77, 7 rotatable bonds, 2 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for (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 is sourced from PubChem (CID 21457979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).