(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-phenyl-1,2-oxazol-5-yl)methoxyimino]-4,17,21-trioxabicyclo[12.7.2]tricosa-7,9-diene-3,11-dione

C52H77N3O15 — CID 25005721

IUPAC(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-phenyl-1,2-oxazol-5-yl)methoxyimino]-4,17,21-trioxabicyclo[12.7.2]tricosa-7,9-diene-3,11-dione
SMILESCC[C@H]1OC(=O)C[C@H]2OC/C(=N/OCc3cc(-c4ccccc4)no3)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
InChIInChI=1S/C52H77N3O15/c1-10-42-36(26-64-43-19-18-41(57)50(61-8)51(43)62-9)22-30(2)16-17-40(56)31(3)23-35-20-21-63-27-37(53-66-29-38-24-39(54-70-38)34-14-12-11-13-15-34)28-65-44(25-45(58)68-42)32(4)49(35)69-52-48(60)46(55(6)7)47(59)33(5)67-52/h11-17,22,24,31-33,35-36,41-44,46-52,57,59-60H,10,18-21,23,25-29H2,1-9H3/b17-16+,30-22+,53-37+/t31-,32+,33-,35?,36-,41-,42-,43-,44-,46+,47-,48-,49-,50-,51+,52+/m1/s1
InChIKeyQGYVABPKAYBSAZ-FEXLSHLWSA-N
MW984.19 g/mol
LogP5.06
Rot. Bonds13

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-phenyl-1,2-oxazol-5-yl)methoxyimino]-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-phenyl-1,2-oxazol-5-yl)methoxyimino]-4,17,21-trioxabicyclo[12.7.2]tricosa-7,9-diene-3,11-dione (PubChem CID 25005721) has the molecular formula C52H77N3O15 and a molecular weight of 984.19 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-phenyl-1,2-oxazol-5-yl)methoxyimino]-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-phenyl-1,2-oxazol-5-yl)methoxyimino]-4,17,21-trioxabicyclo[12.7.2]tricosa-7,9-diene-3,11-dione
PubChem CID25005721
Molecular FormulaC52H77N3O15
Molecular Weight984.19 g/mol
Exact Mass983.54
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-phenyl-1,2-oxazol-5-yl)methoxyimino]-4,17,21-trioxabicyclo[12.7.2]tricosa-7,9-diene-3,11-dione
SMILESCC[C@H]1OC(=O)C[C@H]2OC/C(=N/OCc3cc(-c4ccccc4)no3)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
InChIInChI=1S/C52H77N3O15/c1-10-42-36(26-64-43-19-18-41(57)50(61-8)51(43)62-9)22-30(2)16-17-40(56)31(3)23-35-20-21-63-27-37(53-66-29-38-24-39(54-70-38)34-14-12-11-13-15-34)28-65-44(25-45(58)68-42)32(4)49(35)69-52-48(60)46(55(6)7)47(59)33(5)67-52/h11-17,22,24,31-33,35-36,41-44,46-52,57,59-60H,10,18-21,23,25-29H2,1-9H3/b17-16+,30-22+,53-37+/t31-,32+,33-,35?,36-,41-,42-,43-,44-,46+,47-,48-,49-,50-,51+,52+/m1/s1
InChIKeyQGYVABPKAYBSAZ-FEXLSHLWSA-N
XLogP5.06
TPSA219.53 Ų
H-Bond Donors3
H-Bond Acceptors18
Rotatable Bonds13
Heavy Atoms70
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500984.19
LogP ≤ 55.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

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

Analyze (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-phenyl-1,2-oxazol-5-yl)methoxyimino]-4,17,21-trioxabicyclo[12.7.2]tricosa-7,9-diene-3,11-dione with MolForge

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Related Compounds

(1R,5R,6R,7E,9E,12R,19E,22S,23S)-19-[(5-amino-1,3,4-thiadiazol-2-yl)methoxyimino]-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-4,17,21-trioxabicyclo[12.7.2]tricosa-7,9-diene-3,11-dione
CID 25005355
(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
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
(1R,5R,6R,7E,9E,12R,14R,23S,24S)-24-[(2R,5S)-4-(dimethylamino)-3,5-dihydroxy-6-methyloxan-2-yl]oxy-6-[[(5R)-5-hydroxy-3,4-dimethoxy-6-methyloxan-2-yl]oxymethyl]-5-iodo-8,12,23-trimethyl-4,17,22-trioxabicyclo[12.8.2]tetracosa-7,9-diene-3,11-dione
CID 89294791
(4R,5S,6S,7S,9R,11E,13E,15R,16R)-6-[(2R,3R,4S,5S,6R)-4-(dimethylamino)-3,5-dihydroxy-6-methyloxan-2-yl]oxy-16-ethyl-4-hydroxy-15-[[(2R,3R,4R,5R,6R)-5-hydroxy-3,4-dimethoxy-6-methyloxan-2-yl]oxymethyl]-5,7,9,13-tetramethyl-1-oxacyclohexadeca-11,13-diene-2,10-dione
CID 13043661
(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
(1R,5R,6R,7E,9E,12R,14R,20S,21S)-6-[[(2R,4R,5S)-3,4-dimethoxy-6-methyl-5-triethylsilyloxyoxan-2-yl]oxymethyl]-21-[(2R,5R)-4-(dimethylamino)-3,5-dihydroxy-6-methyloxan-2-yl]oxy-5-ethyl-8,12,20-trimethyl-17-methylidene-3,11-dioxo-4,19-dioxabicyclo[12.5.2]henicosa-7,9-diene-15-carbaldehyde
CID 59661914
(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
(4R,5S,6S,7R,9R,15R,16R)-7-(2-azidoethyl)-6-[(2R,5S,6R)-4-(dimethylamino)-3,5-dihydroxy-6-methyloxan-2-yl]oxy-16-ethyl-4-hydroxy-15-[[(2R,4S,5R)-5-hydroxy-3,4-dimethoxy-6-methyloxan-2-yl]oxymethyl]-5,9,13-trimethyl-1-oxacyclohexadeca-11,13-diene-2,10-dione
CID 123270086
2-[(4R,5S,6S,7R,9R,11E,13E,15R,16R)-6-[(2R,3R,4S,5S,6R)-4-(dimethylamino)-3,5-dihydroxy-6-methyloxan-2-yl]oxy-16-ethyl-5,9,13-trimethyl-2,10-dioxo-4-(phenylmethoxymethoxy)-15-(phenylmethoxymethoxymethyl)-1-oxacyclohexadeca-11,13-dien-7-yl]acetaldehyde
CID 10219153
[(4R,5S,6S,7S,9R,11E,13E,15R,16R)-6-[(2S,3S,4R,5R,6S)-4-(dimethylamino)-3,5-dihydroxy-6-methyloxan-2-yl]oxy-7-[(E)-4-ethoxy-4-oxobut-2-enyl]-16-ethyl-15-[[(2R,3R,4R,5R,6R)-5-hydroxy-3,4-dimethoxy-6-methyloxan-2-yl]oxymethyl]-5,9,13-trimethyl-2,10-dioxo-1-oxacyclohexadeca-11,13-dien-4-yl] pyridine-2-carboxylate
CID 11286084
(5S,6S,7R,9R,11E,13E,15R,16R)-6-[(2R,3R,4S,5S,6R)-4-(dimethylamino)-3,5-dihydroxy-6-methyloxan-2-yl]oxy-7-[2-[2-(dimethylamino)ethyl-methylamino]ethyl]-16-ethyl-4-hydroxy-15-[[(2R,3R,4R,5R,6R)-5-hydroxy-3,4-dimethoxy-6-methyloxan-2-yl]oxymethyl]-5,9,13-trimethyl-1-oxacyclohexadeca-11,13-diene-2,10-dione
CID 10700786

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-phenyl-1,2-oxazol-5-yl)methoxyimino]-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-phenyl-1,2-oxazol-5-yl)methoxyimino]-4,17,21-trioxabicyclo[12.7.2]tricosa-7,9-diene-3,11-dione (CID 25005721) 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-phenyl-1,2-oxazol-5-yl)methoxyimino]-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-phenyl-1,2-oxazol-5-yl)methoxyimino]-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-phenyl-1,2-oxazol-5-yl)methoxyimino]-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/OCc3cc(-c4ccccc4)no3)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-phenyl-1,2-oxazol-5-yl)methoxyimino]-4,17,21-trioxabicyclo[12.7.2]tricosa-7,9-diene-3,11-dione?
The InChIKey is QGYVABPKAYBSAZ-FEXLSHLWSA-N. The full InChI is InChI=1S/C52H77N3O15/c1-10-42-36(26-64-43-19-18-41(57)50(61-8)51(43)62-9)22-30(2)16-17-40(56)31(3)23-35-20-21-63-27-37(53-66-29-38-24-39(54-70-38)34-14-12-11-13-15-34)28-65-44(25-45(58)68-42)32(4)49(35)69-52-48(60)46(55(6)7)47(59)33(5)67-52/h11-17,22,24,31-33,35-36,41-44,46-52,57,59-60H,10,18-21,23,25-29H2,1-9H3/b17-16+,30-22+,53-37+/t31-,32+,33-,35?,36-,41-,42-,43-,44-,46+,47-,48-,49-,50-,51+,52+/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-phenyl-1,2-oxazol-5-yl)methoxyimino]-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-phenyl-1,2-oxazol-5-yl)methoxyimino]-4,17,21-trioxabicyclo[12.7.2]tricosa-7,9-diene-3,11-dione has a molecular weight of 984.19 g/mol, XLogP of 5.06, 13 rotatable bonds, 3 hydrogen bond donors, and 18 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-phenyl-1,2-oxazol-5-yl)methoxyimino]-4,17,21-trioxabicyclo[12.7.2]tricosa-7,9-diene-3,11-dione is sourced from PubChem (CID 25005721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).