(1R,5R,6R,7E,9E,12R,19E,22S,23S)-23-[(2R,3R,4S,5S,6R)-4-(dimethylamino)-3,5-dihydroxy-6-methyloxan-2-yl]oxy-5-ethyl-6-[[(1R,2S,3R,4R)-4-hydroxy-2,3-dimethoxycyclohexyl]oxymethyl]-8,12,22-trimethyl-19-[3-(6-pyrazol-1-yl-3-pyridinyl)propoxyimino]-4,17,21-trioxabicyclo[12.7.2]tricosa-7,9-diene-3,11-dione

C53H81N5O14 — CID 25006085

About (1R,5R,6R,7E,9E,12R,19E,22S,23S)-23-[(2R,3R,4S,5S,6R)-4-(dimethylamino)-3,5-dihydroxy-6-methyloxan-2-yl]oxy-5-ethyl-6-[[(1R,2S,3R,4R)-4-hydroxy-2,3-dimethoxycyclohexyl]oxymethyl]-8,12,22-trimethyl-19-[3-(6-pyrazol-1-yl-3-pyridinyl)propoxyimino]-4,17,21-trioxabicyclo[12.7.2]tricosa-7,9-diene-3,11-dione

(1R,5R,6R,7E,9E,12R,19E,22S,23S)-23-[(2R,3R,4S,5S,6R)-4-(dimethylamino)-3,5-dihydroxy-6-methyloxan-2-yl]oxy-5-ethyl-6-[[(1R,2S,3R,4R)-4-hydroxy-2,3-dimethoxycyclohexyl]oxymethyl]-8,12,22-trimethyl-19-[3-(6-pyrazol-1-yl-3-pyridinyl)propoxyimino]-4,17,21-trioxabicyclo[12.7.2]tricosa-7,9-diene-3,11-dione (PubChem CID 25006085) has the molecular formula C53H81N5O14 and a molecular weight of 1012.25 g/mol. Its IUPAC name is (1R,5R,6R,7E,9E,12R,19E,22S,23S)-23-[(2R,3R,4S,5S,6R)-4-(dimethylamino)-3,5-dihydroxy-6-methyloxan-2-yl]oxy-5-ethyl-6-[[(1R,2S,3R,4R)-4-hydroxy-2,3-dimethoxycyclohexyl]oxymethyl]-8,12,22-trimethyl-19-[3-(6-pyrazol-1-yl-3-pyridinyl)propoxyimino]-4,17,21-trioxabicyclo[12.7.2]tricosa-7,9-diene-3,11-dione.

Molecular Properties

• Compound Name: (1R,5R,6R,7E,9E,12R,19E,22S,23S)-23-[(2R,3R,4S,5S,6R)-4-(dimethylamino)-3,5-dihydroxy-6-methyloxan-2-yl]oxy-5-ethyl-6-[[(1R,2S,3R,4R)-4-hydroxy-2,3-dimethoxycyclohexyl]oxymethyl]-8,12,22-trimethyl-19-[3-(6-pyrazol-1-yl-3-pyridinyl)propoxyimino]-4,17,21-trioxabicyclo[12.7.2]tricosa-7,9-diene-3,11-dione
• PubChem CID: 25006085
• Molecular Formula: C53H81N5O14
• Molecular Weight: 1012.25 g/mol
• Exact Mass: 1011.58
• IUPAC Name: (1R,5R,6R,7E,9E,12R,19E,22S,23S)-23-[(2R,3R,4S,5S,6R)-4-(dimethylamino)-3,5-dihydroxy-6-methyloxan-2-yl]oxy-5-ethyl-6-[[(1R,2S,3R,4R)-4-hydroxy-2,3-dimethoxycyclohexyl]oxymethyl]-8,12,22-trimethyl-19-[3-(6-pyrazol-1-yl-3-pyridinyl)propoxyimino]-4,17,21-trioxabicyclo[12.7.2]tricosa-7,9-diene-3,11-dione
• SMILES: CC[C@H]1OC(=O)C[C@H]2OC/C(=N/OCCCc3ccc(-n4cccn4)nc3)COCCC(C[C@@H](C)C(=O)/C=C/C(C)=C/[C@@H]1CO[C@@H]1CC[C@@H](O)[C@@H](OC)[C@H]1OC)[C@H](O[C@@H]1O[C@H](C)[C@@H](O)[C@H](N(C)C)[C@H]1O)[C@H]2C
• InChI: InChI=1S/C53H81N5O14/c1-10-42-38(29-67-43-18-17-41(60)51(64-8)52(43)65-9)25-32(2)14-16-40(59)33(3)26-37-20-24-66-30-39(56-69-23-11-13-36-15-19-45(54-28-36)58-22-12-21-55-58)31-68-44(27-46(61)71-42)34(4)50(37)72-53-49(63)47(57(6)7)48(62)35(5)70-53/h12,14-16,19,21-22,25,28,33-35,37-38,41-44,47-53,60,62-63H,10-11,13,17-18,20,23-24,26-27,29-31H2,1-9H3/b16-14+,32-25+,56-39+/t33-,34+,35-,37?,38-,41-,42-,43-,44-,47+,48-,49-,50-,51-,52+,53+/m1/s1
• InChIKey: OUKFZYZEOYJJJV-MZZABYEBSA-N
• XLogP: 4.42
• TPSA: 224.21 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 19
• Rotatable Bonds: 15
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1012.25
LogP ≤ 5	4.42
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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 (1R,5R,6R,7E,9E,12R,19E,22S,23S)-23-[(2R,3R,4S,5S,6R)-4-(dimethylamino)-3,5-dihydroxy-6-methyloxan-2-yl]oxy-5-ethyl-6-[[(1R,2S,3R,4R)-4-hydroxy-2,3-dimethoxycyclohexyl]oxymethyl]-8,12,22-trimethyl-19-[3-(6-pyrazol-1-yl-3-pyridinyl)propoxyimino]-4,17,21-trioxabicyclo[12.7.2]tricosa-7,9-diene-3,11-dione?

The IUPAC name of (1R,5R,6R,7E,9E,12R,19E,22S,23S)-23-[(2R,3R,4S,5S,6R)-4-(dimethylamino)-3,5-dihydroxy-6-methyloxan-2-yl]oxy-5-ethyl-6-[[(1R,2S,3R,4R)-4-hydroxy-2,3-dimethoxycyclohexyl]oxymethyl]-8,12,22-trimethyl-19-[3-(6-pyrazol-1-yl-3-pyridinyl)propoxyimino]-4,17,21-trioxabicyclo[12.7.2]tricosa-7,9-diene-3,11-dione (CID 25006085) is (1R,5R,6R,7E,9E,12R,19E,22S,23S)-23-[(2R,3R,4S,5S,6R)-4-(dimethylamino)-3,5-dihydroxy-6-methyloxan-2-yl]oxy-5-ethyl-6-[[(1R,2S,3R,4R)-4-hydroxy-2,3-dimethoxycyclohexyl]oxymethyl]-8,12,22-trimethyl-19-[3-(6-pyrazol-1-yl-3-pyridinyl)propoxyimino]-4,17,21-trioxabicyclo[12.7.2]tricosa-7,9-diene-3,11-dione.

What is the SMILES notation for (1R,5R,6R,7E,9E,12R,19E,22S,23S)-23-[(2R,3R,4S,5S,6R)-4-(dimethylamino)-3,5-dihydroxy-6-methyloxan-2-yl]oxy-5-ethyl-6-[[(1R,2S,3R,4R)-4-hydroxy-2,3-dimethoxycyclohexyl]oxymethyl]-8,12,22-trimethyl-19-[3-(6-pyrazol-1-yl-3-pyridinyl)propoxyimino]-4,17,21-trioxabicyclo[12.7.2]tricosa-7,9-diene-3,11-dione?

The canonical SMILES for (1R,5R,6R,7E,9E,12R,19E,22S,23S)-23-[(2R,3R,4S,5S,6R)-4-(dimethylamino)-3,5-dihydroxy-6-methyloxan-2-yl]oxy-5-ethyl-6-[[(1R,2S,3R,4R)-4-hydroxy-2,3-dimethoxycyclohexyl]oxymethyl]-8,12,22-trimethyl-19-[3-(6-pyrazol-1-yl-3-pyridinyl)propoxyimino]-4,17,21-trioxabicyclo[12.7.2]tricosa-7,9-diene-3,11-dione is CC[C@H]1OC(=O)C[C@H]2OC/C(=N/OCCCc3ccc(-n4cccn4)nc3)COCCC(C[C@@H](C)C(=O)/C=C/C(C)=C/[C@@H]1CO[C@@H]1CC[C@@H](O)[C@@H](OC)[C@H]1OC)[C@H](O[C@@H]1O[C@H](C)[C@@H](O)[C@H](N(C)C)[C@H]1O)[C@H]2C.

What is the InChIKey of (1R,5R,6R,7E,9E,12R,19E,22S,23S)-23-[(2R,3R,4S,5S,6R)-4-(dimethylamino)-3,5-dihydroxy-6-methyloxan-2-yl]oxy-5-ethyl-6-[[(1R,2S,3R,4R)-4-hydroxy-2,3-dimethoxycyclohexyl]oxymethyl]-8,12,22-trimethyl-19-[3-(6-pyrazol-1-yl-3-pyridinyl)propoxyimino]-4,17,21-trioxabicyclo[12.7.2]tricosa-7,9-diene-3,11-dione?

The InChIKey is OUKFZYZEOYJJJV-MZZABYEBSA-N. The full InChI is InChI=1S/C53H81N5O14/c1-10-42-38(29-67-43-18-17-41(60)51(64-8)52(43)65-9)25-32(2)14-16-40(59)33(3)26-37-20-24-66-30-39(56-69-23-11-13-36-15-19-45(54-28-36)58-22-12-21-55-58)31-68-44(27-46(61)71-42)34(4)50(37)72-53-49(63)47(57(6)7)48(62)35(5)70-53/h12,14-16,19,21-22,25,28,33-35,37-38,41-44,47-53,60,62-63H,10-11,13,17-18,20,23-24,26-27,29-31H2,1-9H3/b16-14+,32-25+,56-39+/t33-,34+,35-,37?,38-,41-,42-,43-,44-,47+,48-,49-,50-,51-,52+,53+/m1/s1.

What are the key properties of (1R,5R,6R,7E,9E,12R,19E,22S,23S)-23-[(2R,3R,4S,5S,6R)-4-(dimethylamino)-3,5-dihydroxy-6-methyloxan-2-yl]oxy-5-ethyl-6-[[(1R,2S,3R,4R)-4-hydroxy-2,3-dimethoxycyclohexyl]oxymethyl]-8,12,22-trimethyl-19-[3-(6-pyrazol-1-yl-3-pyridinyl)propoxyimino]-4,17,21-trioxabicyclo[12.7.2]tricosa-7,9-diene-3,11-dione?

(1R,5R,6R,7E,9E,12R,19E,22S,23S)-23-[(2R,3R,4S,5S,6R)-4-(dimethylamino)-3,5-dihydroxy-6-methyloxan-2-yl]oxy-5-ethyl-6-[[(1R,2S,3R,4R)-4-hydroxy-2,3-dimethoxycyclohexyl]oxymethyl]-8,12,22-trimethyl-19-[3-(6-pyrazol-1-yl-3-pyridinyl)propoxyimino]-4,17,21-trioxabicyclo[12.7.2]tricosa-7,9-diene-3,11-dione has a molecular weight of 1012.25 g/mol, XLogP of 4.42, 15 rotatable bonds, 3 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,5R,6R,7E,9E,12R,19E,22S,23S)-23-[(2R,3R,4S,5S,6R)-4-(dimethylamino)-3,5-dihydroxy-6-methyloxan-2-yl]oxy-5-ethyl-6-[[(1R,2S,3R,4R)-4-hydroxy-2,3-dimethoxycyclohexyl]oxymethyl]-8,12,22-trimethyl-19-[3-(6-pyrazol-1-yl-3-pyridinyl)propoxyimino]-4,17,21-trioxabicyclo[12.7.2]tricosa-7,9-diene-3,11-dione is sourced from PubChem (CID 25006085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).