(1R,6R,7E,9E,12R,19E,22S,23S)-19-[[(E)-3-(2-amino-1,3-benzothiazol-6-yl)prop-2-enoxy]methoxyimino]-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-4,17,21-trioxabicyclo[12.7.2]tricosa-7,9-diene-3,11-dione

C51H76N4O16S — CID 25012704

IUPAC(1R,6R,7E,9E,12R,19E,22S,23S)-19-[[(E)-3-(2-amino-1,3-benzothiazol-6-yl)prop-2-enoxy]methoxyimino]-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-4,17,21-trioxabicyclo[12.7.2]tricosa-7,9-diene-3,11-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\OCOC/C=C/c4ccc5nc(N)sc5c4)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/C51H76N4O16S/c1-28-12-15-38(56)29(2)20-35-16-18-63-25-36(54-68-27-64-17-10-11-33-13-14-37-40(21-33)72-51(52)53-37)26-65-39(30(3)46(35)71-49-45(60)42(55(6)7)43(58)31(4)69-49)22-41(57)66-23-34(19-28)24-67-50-48(62-9)47(61-8)44(59)32(5)70-50/h10-15,19,21,29-32,34-35,39,42-50,58-60H,16-18,20,22-27H2,1-9H3,(H2,52,53)/b11-10+,15-12+,28-19+,54-36+/t29-,30+,31-,32-,34+,35?,39-,42+,43-,44-,45-,46-,47-,48-,49+,50-/m1/s1
InChIKeyAMJAKZYFPDZPFX-GYPPISQXSA-N
MW1033.25 g/mol
LogP3.89
Rot. Bonds14

About (1R,6R,7E,9E,12R,19E,22S,23S)-19-[[(E)-3-(2-amino-1,3-benzothiazol-6-yl)prop-2-enoxy]methoxyimino]-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-4,17,21-trioxabicyclo[12.7.2]tricosa-7,9-diene-3,11-dione

(1R,6R,7E,9E,12R,19E,22S,23S)-19-[[(E)-3-(2-amino-1,3-benzothiazol-6-yl)prop-2-enoxy]methoxyimino]-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-4,17,21-trioxabicyclo[12.7.2]tricosa-7,9-diene-3,11-dione (PubChem CID 25012704) has the molecular formula C51H76N4O16S and a molecular weight of 1033.25 g/mol. Its IUPAC name is (1R,6R,7E,9E,12R,19E,22S,23S)-19-[[(E)-3-(2-amino-1,3-benzothiazol-6-yl)prop-2-enoxy]methoxyimino]-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-4,17,21-trioxabicyclo[12.7.2]tricosa-7,9-diene-3,11-dione.

Molecular Properties

Compound Name(1R,6R,7E,9E,12R,19E,22S,23S)-19-[[(E)-3-(2-amino-1,3-benzothiazol-6-yl)prop-2-enoxy]methoxyimino]-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-4,17,21-trioxabicyclo[12.7.2]tricosa-7,9-diene-3,11-dione
PubChem CID25012704
Molecular FormulaC51H76N4O16S
Molecular Weight1033.25 g/mol
Exact Mass1032.50
IUPAC Name(1R,6R,7E,9E,12R,19E,22S,23S)-19-[[(E)-3-(2-amino-1,3-benzothiazol-6-yl)prop-2-enoxy]methoxyimino]-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-4,17,21-trioxabicyclo[12.7.2]tricosa-7,9-diene-3,11-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\OCOC/C=C/c4ccc5nc(N)sc5c4)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/C51H76N4O16S/c1-28-12-15-38(56)29(2)20-35-16-18-63-25-36(54-68-27-64-17-10-11-33-13-14-37-40(21-33)72-51(52)53-37)26-65-39(30(3)46(35)71-49-45(60)42(55(6)7)43(58)31(4)69-49)22-41(57)66-23-34(19-28)24-67-50-48(62-9)47(61-8)44(59)32(5)70-50/h10-15,19,21,29-32,34-35,39,42-50,58-60H,16-18,20,22-27H2,1-9H3,(H2,52,53)/b11-10+,15-12+,28-19+,54-36+/t29-,30+,31-,32-,34+,35?,39-,42+,43-,44-,45-,46-,47-,48-,49+,50-/m1/s1
InChIKeyAMJAKZYFPDZPFX-GYPPISQXSA-N
XLogP3.89
TPSA250.87 Ų
H-Bond Donors4
H-Bond Acceptors21
Rotatable Bonds14
Heavy Atoms72
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001033.25
LogP ≤ 53.89
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1021

Computed Properties (RDKit)

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

Analyze (1R,6R,7E,9E,12R,19E,22S,23S)-19-[[(E)-3-(2-amino-1,3-benzothiazol-6-yl)prop-2-enoxy]methoxyimino]-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-4,17,21-trioxabicyclo[12.7.2]tricosa-7,9-diene-3,11-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,6R,7E,9E,12R,19E,22S,23S)-19-[[(E)-3-(2-amino-1,3-benzothiazol-6-yl)prop-2-enoxy]methoxyimino]-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-4,17,21-trioxabicyclo[12.7.2]tricosa-7,9-diene-3,11-dione?
The IUPAC name of (1R,6R,7E,9E,12R,19E,22S,23S)-19-[[(E)-3-(2-amino-1,3-benzothiazol-6-yl)prop-2-enoxy]methoxyimino]-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-4,17,21-trioxabicyclo[12.7.2]tricosa-7,9-diene-3,11-dione (CID 25012704) is (1R,6R,7E,9E,12R,19E,22S,23S)-19-[[(E)-3-(2-amino-1,3-benzothiazol-6-yl)prop-2-enoxy]methoxyimino]-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-4,17,21-trioxabicyclo[12.7.2]tricosa-7,9-diene-3,11-dione.
What is the SMILES notation for (1R,6R,7E,9E,12R,19E,22S,23S)-19-[[(E)-3-(2-amino-1,3-benzothiazol-6-yl)prop-2-enoxy]methoxyimino]-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-4,17,21-trioxabicyclo[12.7.2]tricosa-7,9-diene-3,11-dione?
The canonical SMILES for (1R,6R,7E,9E,12R,19E,22S,23S)-19-[[(E)-3-(2-amino-1,3-benzothiazol-6-yl)prop-2-enoxy]methoxyimino]-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-4,17,21-trioxabicyclo[12.7.2]tricosa-7,9-diene-3,11-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\OCOC/C=C/c4ccc5nc(N)sc5c4)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 (1R,6R,7E,9E,12R,19E,22S,23S)-19-[[(E)-3-(2-amino-1,3-benzothiazol-6-yl)prop-2-enoxy]methoxyimino]-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-4,17,21-trioxabicyclo[12.7.2]tricosa-7,9-diene-3,11-dione?
The InChIKey is AMJAKZYFPDZPFX-GYPPISQXSA-N. The full InChI is InChI=1S/C51H76N4O16S/c1-28-12-15-38(56)29(2)20-35-16-18-63-25-36(54-68-27-64-17-10-11-33-13-14-37-40(21-33)72-51(52)53-37)26-65-39(30(3)46(35)71-49-45(60)42(55(6)7)43(58)31(4)69-49)22-41(57)66-23-34(19-28)24-67-50-48(62-9)47(61-8)44(59)32(5)70-50/h10-15,19,21,29-32,34-35,39,42-50,58-60H,16-18,20,22-27H2,1-9H3,(H2,52,53)/b11-10+,15-12+,28-19+,54-36+/t29-,30+,31-,32-,34+,35?,39-,42+,43-,44-,45-,46-,47-,48-,49+,50-/m1/s1.
What are the key properties of (1R,6R,7E,9E,12R,19E,22S,23S)-19-[[(E)-3-(2-amino-1,3-benzothiazol-6-yl)prop-2-enoxy]methoxyimino]-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-4,17,21-trioxabicyclo[12.7.2]tricosa-7,9-diene-3,11-dione?
(1R,6R,7E,9E,12R,19E,22S,23S)-19-[[(E)-3-(2-amino-1,3-benzothiazol-6-yl)prop-2-enoxy]methoxyimino]-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-4,17,21-trioxabicyclo[12.7.2]tricosa-7,9-diene-3,11-dione has a molecular weight of 1033.25 g/mol, XLogP of 3.89, 14 rotatable bonds, 4 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,6R,7E,9E,12R,19E,22S,23S)-19-[[(E)-3-(2-amino-1,3-benzothiazol-6-yl)prop-2-enoxy]methoxyimino]-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-4,17,21-trioxabicyclo[12.7.2]tricosa-7,9-diene-3,11-dione is sourced from PubChem (CID 25012704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).