(1R,6R,7E,9E,12R,19E,22S,23S)-19-[[(E)-3-(2-amino-3-pyridinyl)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

C49H76N4O16 — CID 25014019

IUPAC(1R,6R,7E,9E,12R,19E,22S,23S)-19-[[(E)-3-(2-amino-3-pyridinyl)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/c4cccnc4N)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/C49H76N4O16/c1-28-14-15-37(54)29(2)21-35-16-19-61-25-36(52-66-27-62-18-11-13-34-12-10-17-51-47(34)50)26-63-38(30(3)44(35)69-48-43(58)40(53(6)7)41(56)31(4)67-48)22-39(55)64-23-33(20-28)24-65-49-46(60-9)45(59-8)42(57)32(5)68-49/h10-15,17,20,29-33,35,38,40-46,48-49,56-58H,16,18-19,21-27H2,1-9H3,(H2,50,51)/b13-11+,15-14+,28-20+,52-36+/t29-,30+,31-,32-,33+,35?,38-,40+,41-,42-,43-,44-,45-,46-,48+,49-/m1/s1
InChIKeyRUYJYQGHRXVHLE-PGPYOLONSA-N
MW977.16 g/mol
LogP2.68
Rot. Bonds14

About (1R,6R,7E,9E,12R,19E,22S,23S)-19-[[(E)-3-(2-amino-3-pyridinyl)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-3-pyridinyl)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 25014019) has the molecular formula C49H76N4O16 and a molecular weight of 977.16 g/mol. Its IUPAC name is (1R,6R,7E,9E,12R,19E,22S,23S)-19-[[(E)-3-(2-amino-3-pyridinyl)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-3-pyridinyl)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 CID25014019
Molecular FormulaC49H76N4O16
Molecular Weight977.16 g/mol
Exact Mass976.53
IUPAC Name(1R,6R,7E,9E,12R,19E,22S,23S)-19-[[(E)-3-(2-amino-3-pyridinyl)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/c4cccnc4N)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/C49H76N4O16/c1-28-14-15-37(54)29(2)21-35-16-19-61-25-36(52-66-27-62-18-11-13-34-12-10-17-51-47(34)50)26-63-38(30(3)44(35)69-48-43(58)40(53(6)7)41(56)31(4)67-48)22-39(55)64-23-33(20-28)24-65-49-46(60-9)45(59-8)42(57)32(5)68-49/h10-15,17,20,29-33,35,38,40-46,48-49,56-58H,16,18-19,21-27H2,1-9H3,(H2,50,51)/b13-11+,15-14+,28-20+,52-36+/t29-,30+,31-,32-,33+,35?,38-,40+,41-,42-,43-,44-,45-,46-,48+,49-/m1/s1
InChIKeyRUYJYQGHRXVHLE-PGPYOLONSA-N
XLogP2.68
TPSA250.87 Ų
H-Bond Donors4
H-Bond Acceptors20
Rotatable Bonds14
Heavy Atoms69
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500977.16
LogP ≤ 52.68
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1020

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-3-pyridinyl)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-3-pyridinyl)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-3-pyridinyl)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 25014019) is (1R,6R,7E,9E,12R,19E,22S,23S)-19-[[(E)-3-(2-amino-3-pyridinyl)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-3-pyridinyl)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-3-pyridinyl)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/c4cccnc4N)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-3-pyridinyl)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 RUYJYQGHRXVHLE-PGPYOLONSA-N. The full InChI is InChI=1S/C49H76N4O16/c1-28-14-15-37(54)29(2)21-35-16-19-61-25-36(52-66-27-62-18-11-13-34-12-10-17-51-47(34)50)26-63-38(30(3)44(35)69-48-43(58)40(53(6)7)41(56)31(4)67-48)22-39(55)64-23-33(20-28)24-65-49-46(60-9)45(59-8)42(57)32(5)68-49/h10-15,17,20,29-33,35,38,40-46,48-49,56-58H,16,18-19,21-27H2,1-9H3,(H2,50,51)/b13-11+,15-14+,28-20+,52-36+/t29-,30+,31-,32-,33+,35?,38-,40+,41-,42-,43-,44-,45-,46-,48+,49-/m1/s1.
What are the key properties of (1R,6R,7E,9E,12R,19E,22S,23S)-19-[[(E)-3-(2-amino-3-pyridinyl)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-3-pyridinyl)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 977.16 g/mol, XLogP of 2.68, 14 rotatable bonds, 4 hydrogen bond donors, and 20 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-3-pyridinyl)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 25014019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).