(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

C41H68INO14 — CID 89294791

IUPAC(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
SMILESCOC1C(OC[C@H]2/C=C(C)/C=C/C(=O)[C@H](C)C[C@@H]3CCOCCCCO[C@H](CC(=O)O[C@@H]2I)[C@H](C)[C@H]3O[C@@H]2OC(C)[C@@H](O)C(N(C)C)C2O)OC(C)[C@@H](O)C1OC
InChIInChI=1S/C41H68INO14/c1-22-12-13-29(44)23(2)19-27-14-17-51-15-10-11-16-52-30(24(3)36(27)57-40-35(48)32(43(6)7)33(46)25(4)54-40)20-31(45)56-39(42)28(18-22)21-53-41-38(50-9)37(49-8)34(47)26(5)55-41/h12-13,18,23-28,30,32-41,46-48H,10-11,14-17,19-21H2,1-9H3/b13-12+,22-18+/t23-,24+,25?,26?,27+,28-,30-,32?,33-,34-,35?,36-,37?,38?,39+,40+,41?/m1/s1
InChIKeyNSXNOEOGFZIDIA-HGPDWEDKSA-N
MW925.89 g/mol
LogP3.18
Rot. Bonds8

About (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

(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 (PubChem CID 89294791) has the molecular formula C41H68INO14 and a molecular weight of 925.89 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID89294791
Molecular FormulaC41H68INO14
Molecular Weight925.89 g/mol
Exact Mass925.37
IUPAC Name(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
SMILESCOC1C(OC[C@H]2/C=C(C)/C=C/C(=O)[C@H](C)C[C@@H]3CCOCCCCO[C@H](CC(=O)O[C@@H]2I)[C@H](C)[C@H]3O[C@@H]2OC(C)[C@@H](O)C(N(C)C)C2O)OC(C)[C@@H](O)C1OC
InChIInChI=1S/C41H68INO14/c1-22-12-13-29(44)23(2)19-27-14-17-51-15-10-11-16-52-30(24(3)36(27)57-40-35(48)32(43(6)7)33(46)25(4)54-40)20-31(45)56-39(42)28(18-22)21-53-41-38(50-9)37(49-8)34(47)26(5)55-41/h12-13,18,23-28,30,32-41,46-48H,10-11,14-17,19-21H2,1-9H3/b13-12+,22-18+/t23-,24+,25?,26?,27+,28-,30-,32?,33-,34-,35?,36-,37?,38?,39+,40+,41?/m1/s1
InChIKeyNSXNOEOGFZIDIA-HGPDWEDKSA-N
XLogP3.18
TPSA181.14 Ų
H-Bond Donors3
H-Bond Acceptors15
Rotatable Bonds8
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500925.89
LogP ≤ 53.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Analyze (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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is COC1C(OC[C@H]2/C=C(C)/C=C/C(=O)[C@H](C)C[C@@H]3CCOCCCCO[C@H](CC(=O)O[C@@H]2I)[C@H](C)[C@H]3O[C@@H]2OC(C)[C@@H](O)C(N(C)C)C2O)OC(C)[C@@H](O)C1OC.
What is the InChIKey of (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?
The InChIKey is NSXNOEOGFZIDIA-HGPDWEDKSA-N. The full InChI is InChI=1S/C41H68INO14/c1-22-12-13-29(44)23(2)19-27-14-17-51-15-10-11-16-52-30(24(3)36(27)57-40-35(48)32(43(6)7)33(46)25(4)54-40)20-31(45)56-39(42)28(18-22)21-53-41-38(50-9)37(49-8)34(47)26(5)55-41/h12-13,18,23-28,30,32-41,46-48H,10-11,14-17,19-21H2,1-9H3/b13-12+,22-18+/t23-,24+,25?,26?,27+,28-,30-,32?,33-,34-,35?,36-,37?,38?,39+,40+,41?/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 925.89 g/mol, XLogP of 3.18, 8 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 89294791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).