6-[[(E)-[(1R,6R,7E,9E,12R,22S,23S)-23-[(2R,3R,4S,5S,6R)-4-(dimethylamino)-3,5-dihydroxy-6-methyloxan-2-yl]oxy-6-[[(2R,3R,4R,5R,6R)-5-hydroxy-3,4-dimethoxy-6-methyloxan-2-yl]oxymethyl]-8,12,22-trimethyl-3,11-dioxo-4,17,21-trioxabicyclo[12.7.2]tricosa-7,9-dien-19-ylidene]amino]oxymethyl]-1H-pyrimidine-2,4-dione

C45H70N4O17 — CID 25013029

IUPAC6-[[(E)-[(1R,6R,7E,9E,12R,22S,23S)-23-[(2R,3R,4S,5S,6R)-4-(dimethylamino)-3,5-dihydroxy-6-methyloxan-2-yl]oxy-6-[[(2R,3R,4R,5R,6R)-5-hydroxy-3,4-dimethoxy-6-methyloxan-2-yl]oxymethyl]-8,12,22-trimethyl-3,11-dioxo-4,17,21-trioxabicyclo[12.7.2]tricosa-7,9-dien-19-ylidene]amino]oxymethyl]-1H-pyrimidine-2,4-dione
SMILESCO[C@@H]1[C@H](O)[C@@H](C)O[C@@H](OC[C@H]2/C=C(C)/C=C/C(=O)[C@H](C)CC3CCOC/C(=N\OCc4cc(=O)[nH]c(=O)[nH]4)CO[C@H](CC(=O)OC2)[C@H](C)[C@H]3O[C@@H]2O[C@H](C)[C@@H](O)[C@H](N(C)C)[C@H]2O)[C@@H]1OC
InChIInChI=1S/C45H70N4O17/c1-23-10-11-32(50)24(2)15-29-12-13-59-20-31(48-63-22-30-16-34(51)47-45(56)46-30)21-60-33(25(3)40(29)66-43-39(55)36(49(6)7)37(53)26(4)64-43)17-35(52)61-18-28(14-23)19-62-44-42(58-9)41(57-8)38(54)27(5)65-44/h10-11,14,16,24-29,33,36-44,53-55H,12-13,15,17-22H2,1-9H3,(H2,46,47,51,56)/b11-10+,23-14+,48-31+/t24-,25+,26-,27-,28+,29?,33-,36+,37-,38-,39-,40-,41-,42-,43+,44-/m1/s1
InChIKeyJOTWKQUYINPIHD-YOMITPASSA-N
MW939.07 g/mol
LogP0.59
Rot. Bonds11

About 6-[[(E)-[(1R,6R,7E,9E,12R,22S,23S)-23-[(2R,3R,4S,5S,6R)-4-(dimethylamino)-3,5-dihydroxy-6-methyloxan-2-yl]oxy-6-[[(2R,3R,4R,5R,6R)-5-hydroxy-3,4-dimethoxy-6-methyloxan-2-yl]oxymethyl]-8,12,22-trimethyl-3,11-dioxo-4,17,21-trioxabicyclo[12.7.2]tricosa-7,9-dien-19-ylidene]amino]oxymethyl]-1H-pyrimidine-2,4-dione

6-[[(E)-[(1R,6R,7E,9E,12R,22S,23S)-23-[(2R,3R,4S,5S,6R)-4-(dimethylamino)-3,5-dihydroxy-6-methyloxan-2-yl]oxy-6-[[(2R,3R,4R,5R,6R)-5-hydroxy-3,4-dimethoxy-6-methyloxan-2-yl]oxymethyl]-8,12,22-trimethyl-3,11-dioxo-4,17,21-trioxabicyclo[12.7.2]tricosa-7,9-dien-19-ylidene]amino]oxymethyl]-1H-pyrimidine-2,4-dione (PubChem CID 25013029) has the molecular formula C45H70N4O17 and a molecular weight of 939.07 g/mol. Its IUPAC name is 6-[[(E)-[(1R,6R,7E,9E,12R,22S,23S)-23-[(2R,3R,4S,5S,6R)-4-(dimethylamino)-3,5-dihydroxy-6-methyloxan-2-yl]oxy-6-[[(2R,3R,4R,5R,6R)-5-hydroxy-3,4-dimethoxy-6-methyloxan-2-yl]oxymethyl]-8,12,22-trimethyl-3,11-dioxo-4,17,21-trioxabicyclo[12.7.2]tricosa-7,9-dien-19-ylidene]amino]oxymethyl]-1H-pyrimidine-2,4-dione.

Molecular Properties

Compound Name6-[[(E)-[(1R,6R,7E,9E,12R,22S,23S)-23-[(2R,3R,4S,5S,6R)-4-(dimethylamino)-3,5-dihydroxy-6-methyloxan-2-yl]oxy-6-[[(2R,3R,4R,5R,6R)-5-hydroxy-3,4-dimethoxy-6-methyloxan-2-yl]oxymethyl]-8,12,22-trimethyl-3,11-dioxo-4,17,21-trioxabicyclo[12.7.2]tricosa-7,9-dien-19-ylidene]amino]oxymethyl]-1H-pyrimidine-2,4-dione
PubChem CID25013029
Molecular FormulaC45H70N4O17
Molecular Weight939.07 g/mol
Exact Mass938.47
IUPAC Name6-[[(E)-[(1R,6R,7E,9E,12R,22S,23S)-23-[(2R,3R,4S,5S,6R)-4-(dimethylamino)-3,5-dihydroxy-6-methyloxan-2-yl]oxy-6-[[(2R,3R,4R,5R,6R)-5-hydroxy-3,4-dimethoxy-6-methyloxan-2-yl]oxymethyl]-8,12,22-trimethyl-3,11-dioxo-4,17,21-trioxabicyclo[12.7.2]tricosa-7,9-dien-19-ylidene]amino]oxymethyl]-1H-pyrimidine-2,4-dione
SMILESCO[C@@H]1[C@H](O)[C@@H](C)O[C@@H](OC[C@H]2/C=C(C)/C=C/C(=O)[C@H](C)CC3CCOC/C(=N\OCc4cc(=O)[nH]c(=O)[nH]4)CO[C@H](CC(=O)OC2)[C@H](C)[C@H]3O[C@@H]2O[C@H](C)[C@@H](O)[C@H](N(C)C)[C@H]2O)[C@@H]1OC
InChIInChI=1S/C45H70N4O17/c1-23-10-11-32(50)24(2)15-29-12-13-59-20-31(48-63-22-30-16-34(51)47-45(56)46-30)21-60-33(25(3)40(29)66-43-39(55)36(49(6)7)37(53)26(4)64-43)17-35(52)61-18-28(14-23)19-62-44-42(58-9)41(57-8)38(54)27(5)65-44/h10-11,14,16,24-29,33,36-44,53-55H,12-13,15,17-22H2,1-9H3,(H2,46,47,51,56)/b11-10+,23-14+,48-31+/t24-,25+,26-,27-,28+,29?,33-,36+,37-,38-,39-,40-,41-,42-,43+,44-/m1/s1
InChIKeyJOTWKQUYINPIHD-YOMITPASSA-N
XLogP0.59
TPSA268.45 Ų
H-Bond Donors5
H-Bond Acceptors19
Rotatable Bonds11
Heavy Atoms66
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500939.07
LogP ≤ 50.59
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1019

Computed Properties (RDKit)

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

Analyze 6-[[(E)-[(1R,6R,7E,9E,12R,22S,23S)-23-[(2R,3R,4S,5S,6R)-4-(dimethylamino)-3,5-dihydroxy-6-methyloxan-2-yl]oxy-6-[[(2R,3R,4R,5R,6R)-5-hydroxy-3,4-dimethoxy-6-methyloxan-2-yl]oxymethyl]-8,12,22-trimethyl-3,11-dioxo-4,17,21-trioxabicyclo[12.7.2]tricosa-7,9-dien-19-ylidene]amino]oxymethyl]-1H-pyrimidine-2,4-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 6-[[(E)-[(1R,6R,7E,9E,12R,22S,23S)-23-[(2R,3R,4S,5S,6R)-4-(dimethylamino)-3,5-dihydroxy-6-methyloxan-2-yl]oxy-6-[[(2R,3R,4R,5R,6R)-5-hydroxy-3,4-dimethoxy-6-methyloxan-2-yl]oxymethyl]-8,12,22-trimethyl-3,11-dioxo-4,17,21-trioxabicyclo[12.7.2]tricosa-7,9-dien-19-ylidene]amino]oxymethyl]-1H-pyrimidine-2,4-dione?
The IUPAC name of 6-[[(E)-[(1R,6R,7E,9E,12R,22S,23S)-23-[(2R,3R,4S,5S,6R)-4-(dimethylamino)-3,5-dihydroxy-6-methyloxan-2-yl]oxy-6-[[(2R,3R,4R,5R,6R)-5-hydroxy-3,4-dimethoxy-6-methyloxan-2-yl]oxymethyl]-8,12,22-trimethyl-3,11-dioxo-4,17,21-trioxabicyclo[12.7.2]tricosa-7,9-dien-19-ylidene]amino]oxymethyl]-1H-pyrimidine-2,4-dione (CID 25013029) is 6-[[(E)-[(1R,6R,7E,9E,12R,22S,23S)-23-[(2R,3R,4S,5S,6R)-4-(dimethylamino)-3,5-dihydroxy-6-methyloxan-2-yl]oxy-6-[[(2R,3R,4R,5R,6R)-5-hydroxy-3,4-dimethoxy-6-methyloxan-2-yl]oxymethyl]-8,12,22-trimethyl-3,11-dioxo-4,17,21-trioxabicyclo[12.7.2]tricosa-7,9-dien-19-ylidene]amino]oxymethyl]-1H-pyrimidine-2,4-dione.
What is the SMILES notation for 6-[[(E)-[(1R,6R,7E,9E,12R,22S,23S)-23-[(2R,3R,4S,5S,6R)-4-(dimethylamino)-3,5-dihydroxy-6-methyloxan-2-yl]oxy-6-[[(2R,3R,4R,5R,6R)-5-hydroxy-3,4-dimethoxy-6-methyloxan-2-yl]oxymethyl]-8,12,22-trimethyl-3,11-dioxo-4,17,21-trioxabicyclo[12.7.2]tricosa-7,9-dien-19-ylidene]amino]oxymethyl]-1H-pyrimidine-2,4-dione?
The canonical SMILES for 6-[[(E)-[(1R,6R,7E,9E,12R,22S,23S)-23-[(2R,3R,4S,5S,6R)-4-(dimethylamino)-3,5-dihydroxy-6-methyloxan-2-yl]oxy-6-[[(2R,3R,4R,5R,6R)-5-hydroxy-3,4-dimethoxy-6-methyloxan-2-yl]oxymethyl]-8,12,22-trimethyl-3,11-dioxo-4,17,21-trioxabicyclo[12.7.2]tricosa-7,9-dien-19-ylidene]amino]oxymethyl]-1H-pyrimidine-2,4-dione is CO[C@@H]1[C@H](O)[C@@H](C)O[C@@H](OC[C@H]2/C=C(C)/C=C/C(=O)[C@H](C)CC3CCOC/C(=N\OCc4cc(=O)[nH]c(=O)[nH]4)CO[C@H](CC(=O)OC2)[C@H](C)[C@H]3O[C@@H]2O[C@H](C)[C@@H](O)[C@H](N(C)C)[C@H]2O)[C@@H]1OC.
What is the InChIKey of 6-[[(E)-[(1R,6R,7E,9E,12R,22S,23S)-23-[(2R,3R,4S,5S,6R)-4-(dimethylamino)-3,5-dihydroxy-6-methyloxan-2-yl]oxy-6-[[(2R,3R,4R,5R,6R)-5-hydroxy-3,4-dimethoxy-6-methyloxan-2-yl]oxymethyl]-8,12,22-trimethyl-3,11-dioxo-4,17,21-trioxabicyclo[12.7.2]tricosa-7,9-dien-19-ylidene]amino]oxymethyl]-1H-pyrimidine-2,4-dione?
The InChIKey is JOTWKQUYINPIHD-YOMITPASSA-N. The full InChI is InChI=1S/C45H70N4O17/c1-23-10-11-32(50)24(2)15-29-12-13-59-20-31(48-63-22-30-16-34(51)47-45(56)46-30)21-60-33(25(3)40(29)66-43-39(55)36(49(6)7)37(53)26(4)64-43)17-35(52)61-18-28(14-23)19-62-44-42(58-9)41(57-8)38(54)27(5)65-44/h10-11,14,16,24-29,33,36-44,53-55H,12-13,15,17-22H2,1-9H3,(H2,46,47,51,56)/b11-10+,23-14+,48-31+/t24-,25+,26-,27-,28+,29?,33-,36+,37-,38-,39-,40-,41-,42-,43+,44-/m1/s1.
What are the key properties of 6-[[(E)-[(1R,6R,7E,9E,12R,22S,23S)-23-[(2R,3R,4S,5S,6R)-4-(dimethylamino)-3,5-dihydroxy-6-methyloxan-2-yl]oxy-6-[[(2R,3R,4R,5R,6R)-5-hydroxy-3,4-dimethoxy-6-methyloxan-2-yl]oxymethyl]-8,12,22-trimethyl-3,11-dioxo-4,17,21-trioxabicyclo[12.7.2]tricosa-7,9-dien-19-ylidene]amino]oxymethyl]-1H-pyrimidine-2,4-dione?
6-[[(E)-[(1R,6R,7E,9E,12R,22S,23S)-23-[(2R,3R,4S,5S,6R)-4-(dimethylamino)-3,5-dihydroxy-6-methyloxan-2-yl]oxy-6-[[(2R,3R,4R,5R,6R)-5-hydroxy-3,4-dimethoxy-6-methyloxan-2-yl]oxymethyl]-8,12,22-trimethyl-3,11-dioxo-4,17,21-trioxabicyclo[12.7.2]tricosa-7,9-dien-19-ylidene]amino]oxymethyl]-1H-pyrimidine-2,4-dione has a molecular weight of 939.07 g/mol, XLogP of 0.59, 11 rotatable bonds, 5 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[(E)-[(1R,6R,7E,9E,12R,22S,23S)-23-[(2R,3R,4S,5S,6R)-4-(dimethylamino)-3,5-dihydroxy-6-methyloxan-2-yl]oxy-6-[[(2R,3R,4R,5R,6R)-5-hydroxy-3,4-dimethoxy-6-methyloxan-2-yl]oxymethyl]-8,12,22-trimethyl-3,11-dioxo-4,17,21-trioxabicyclo[12.7.2]tricosa-7,9-dien-19-ylidene]amino]oxymethyl]-1H-pyrimidine-2,4-dione is sourced from PubChem (CID 25013029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).