3-[(E)-3-[(E)-[(1R,5R,6R,7E,9E,12R,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-3,11-dioxo-4,17,21-trioxabicyclo[12.7.2]tricosa-7,9-dien-19-ylidene]amino]oxyprop-1-enyl]benzamide

C52H79N3O15 — CID 25003633

About 3-[(E)-3-[(E)-[(1R,5R,6R,7E,9E,12R,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-3,11-dioxo-4,17,21-trioxabicyclo[12.7.2]tricosa-7,9-dien-19-ylidene]amino]oxyprop-1-enyl]benzamide

3-[(E)-3-[(E)-[(1R,5R,6R,7E,9E,12R,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-3,11-dioxo-4,17,21-trioxabicyclo[12.7.2]tricosa-7,9-dien-19-ylidene]amino]oxyprop-1-enyl]benzamide (PubChem CID 25003633) has the molecular formula C52H79N3O15 and a molecular weight of 986.21 g/mol. Its IUPAC name is 3-[(E)-3-[(E)-[(1R,5R,6R,7E,9E,12R,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-3,11-dioxo-4,17,21-trioxabicyclo[12.7.2]tricosa-7,9-dien-19-ylidene]amino]oxyprop-1-enyl]benzamide.

Molecular Properties

• Compound Name: 3-[(E)-3-[(E)-[(1R,5R,6R,7E,9E,12R,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-3,11-dioxo-4,17,21-trioxabicyclo[12.7.2]tricosa-7,9-dien-19-ylidene]amino]oxyprop-1-enyl]benzamide
• PubChem CID: 25003633
• Molecular Formula: C52H79N3O15
• Molecular Weight: 986.21 g/mol
• Exact Mass: 985.55
• IUPAC Name: 3-[(E)-3-[(E)-[(1R,5R,6R,7E,9E,12R,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-3,11-dioxo-4,17,21-trioxabicyclo[12.7.2]tricosa-7,9-dien-19-ylidene]amino]oxyprop-1-enyl]benzamide
• SMILES: CC[C@H]1OC(=O)C[C@H]2OC/C(=N/OC/C=C/c3cccc(C(N)=O)c3)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/C52H79N3O15/c1-10-41-37(27-65-42-19-18-40(57)49(62-8)50(42)63-9)23-30(2)16-17-39(56)31(3)24-35-20-22-64-28-38(54-67-21-12-14-34-13-11-15-36(25-34)51(53)61)29-66-43(26-44(58)69-41)32(4)48(35)70-52-47(60)45(55(6)7)46(59)33(5)68-52/h11-17,23,25,31-33,35,37,40-43,45-50,52,57,59-60H,10,18-22,24,26-29H2,1-9H3,(H2,53,61)/b14-12+,17-16+,30-23+,54-38+/t31-,32+,33-,35?,37-,40-,41-,42-,43-,45+,46-,47-,48-,49-,50+,52+/m1/s1
• InChIKey: JBXDCDGAJFUTNF-MXWYGHPUSA-N
• XLogP: 4.02
• TPSA: 236.59 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 17
• Rotatable Bonds: 14
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	986.21
LogP ≤ 5	4.02
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	17

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 3-[(E)-3-[(E)-[(1R,5R,6R,7E,9E,12R,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-3,11-dioxo-4,17,21-trioxabicyclo[12.7.2]tricosa-7,9-dien-19-ylidene]amino]oxyprop-1-enyl]benzamide?

The IUPAC name of 3-[(E)-3-[(E)-[(1R,5R,6R,7E,9E,12R,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-3,11-dioxo-4,17,21-trioxabicyclo[12.7.2]tricosa-7,9-dien-19-ylidene]amino]oxyprop-1-enyl]benzamide (CID 25003633) is 3-[(E)-3-[(E)-[(1R,5R,6R,7E,9E,12R,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-3,11-dioxo-4,17,21-trioxabicyclo[12.7.2]tricosa-7,9-dien-19-ylidene]amino]oxyprop-1-enyl]benzamide.

What is the SMILES notation for 3-[(E)-3-[(E)-[(1R,5R,6R,7E,9E,12R,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-3,11-dioxo-4,17,21-trioxabicyclo[12.7.2]tricosa-7,9-dien-19-ylidene]amino]oxyprop-1-enyl]benzamide?

The canonical SMILES for 3-[(E)-3-[(E)-[(1R,5R,6R,7E,9E,12R,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-3,11-dioxo-4,17,21-trioxabicyclo[12.7.2]tricosa-7,9-dien-19-ylidene]amino]oxyprop-1-enyl]benzamide is CC[C@H]1OC(=O)C[C@H]2OC/C(=N/OC/C=C/c3cccc(C(N)=O)c3)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 3-[(E)-3-[(E)-[(1R,5R,6R,7E,9E,12R,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-3,11-dioxo-4,17,21-trioxabicyclo[12.7.2]tricosa-7,9-dien-19-ylidene]amino]oxyprop-1-enyl]benzamide?

The InChIKey is JBXDCDGAJFUTNF-MXWYGHPUSA-N. The full InChI is InChI=1S/C52H79N3O15/c1-10-41-37(27-65-42-19-18-40(57)49(62-8)50(42)63-9)23-30(2)16-17-39(56)31(3)24-35-20-22-64-28-38(54-67-21-12-14-34-13-11-15-36(25-34)51(53)61)29-66-43(26-44(58)69-41)32(4)48(35)70-52-47(60)45(55(6)7)46(59)33(5)68-52/h11-17,23,25,31-33,35,37,40-43,45-50,52,57,59-60H,10,18-22,24,26-29H2,1-9H3,(H2,53,61)/b14-12+,17-16+,30-23+,54-38+/t31-,32+,33-,35?,37-,40-,41-,42-,43-,45+,46-,47-,48-,49-,50+,52+/m1/s1.

What are the key properties of 3-[(E)-3-[(E)-[(1R,5R,6R,7E,9E,12R,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-3,11-dioxo-4,17,21-trioxabicyclo[12.7.2]tricosa-7,9-dien-19-ylidene]amino]oxyprop-1-enyl]benzamide?

3-[(E)-3-[(E)-[(1R,5R,6R,7E,9E,12R,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-3,11-dioxo-4,17,21-trioxabicyclo[12.7.2]tricosa-7,9-dien-19-ylidene]amino]oxyprop-1-enyl]benzamide has a molecular weight of 986.21 g/mol, XLogP of 4.02, 14 rotatable bonds, 4 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(E)-3-[(E)-[(1R,5R,6R,7E,9E,12R,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-3,11-dioxo-4,17,21-trioxabicyclo[12.7.2]tricosa-7,9-dien-19-ylidene]amino]oxyprop-1-enyl]benzamide is sourced from PubChem (CID 25003633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).