(4R,5S,6S,7R,9R,11E,13E,15R,16R)-6-[(2R,3R,4S,5S,6R)-4-[but-3-ynyl(methyl)amino]-3,5-dihydroxy-6-methyloxan-2-yl]oxy-7-(2,2-diethoxyethyl)-4-hydroxy-15-[[(3R,4R,5R,6R)-5-hydroxy-3,4-dimethoxy-6-methyloxan-2-yl]oxymethyl]-16-iodo-5,9,13-trimethyl-1-oxacyclohexadeca-11,13-diene-2,10-dione

C44H72INO15 — CID 88543785

IUPAC(4R,5S,6S,7R,9R,11E,13E,15R,16R)-6-[(2R,3R,4S,5S,6R)-4-[but-3-ynyl(methyl)amino]-3,5-dihydroxy-6-methyloxan-2-yl]oxy-7-(2,2-diethoxyethyl)-4-hydroxy-15-[[(3R,4R,5R,6R)-5-hydroxy-3,4-dimethoxy-6-methyloxan-2-yl]oxymethyl]-16-iodo-5,9,13-trimethyl-1-oxacyclohexadeca-11,13-diene-2,10-dione
SMILESC#CCCN(C)[C@@H]1[C@@H](O)[C@H](O[C@H]2[C@@H](CC(OCC)OCC)C[C@@H](C)C(=O)/C=C/C(C)=C/[C@H](COC3O[C@H](C)[C@@H](O)[C@@H](OC)[C@H]3OC)[C@@H](I)OC(=O)C[C@@H](O)[C@@H]2C)O[C@H](C)[C@H]1O
InChIInChI=1S/C44H72INO15/c1-12-15-18-46(9)35-36(50)27(7)58-43(38(35)52)61-39-26(6)32(48)22-33(49)60-42(45)30(23-57-44-41(54-11)40(53-10)37(51)28(8)59-44)19-24(4)16-17-31(47)25(5)20-29(39)21-34(55-13-2)56-14-3/h1,16-17,19,25-30,32,34-44,48,50-52H,13-15,18,20-23H2,2-11H3/b17-16+,24-19+/t25-,26+,27-,28-,29-,30-,32-,35+,36-,37-,38-,39-,40-,41-,42+,43+,44?/m1/s1
InChIKeyONMLSNNHHBHVMU-MULHRAAJSA-N
MW981.96 g/mol
LogP3.14
Rot. Bonds16

About (4R,5S,6S,7R,9R,11E,13E,15R,16R)-6-[(2R,3R,4S,5S,6R)-4-[but-3-ynyl(methyl)amino]-3,5-dihydroxy-6-methyloxan-2-yl]oxy-7-(2,2-diethoxyethyl)-4-hydroxy-15-[[(3R,4R,5R,6R)-5-hydroxy-3,4-dimethoxy-6-methyloxan-2-yl]oxymethyl]-16-iodo-5,9,13-trimethyl-1-oxacyclohexadeca-11,13-diene-2,10-dione

(4R,5S,6S,7R,9R,11E,13E,15R,16R)-6-[(2R,3R,4S,5S,6R)-4-[but-3-ynyl(methyl)amino]-3,5-dihydroxy-6-methyloxan-2-yl]oxy-7-(2,2-diethoxyethyl)-4-hydroxy-15-[[(3R,4R,5R,6R)-5-hydroxy-3,4-dimethoxy-6-methyloxan-2-yl]oxymethyl]-16-iodo-5,9,13-trimethyl-1-oxacyclohexadeca-11,13-diene-2,10-dione (PubChem CID 88543785) has the molecular formula C44H72INO15 and a molecular weight of 981.96 g/mol. Its IUPAC name is (4R,5S,6S,7R,9R,11E,13E,15R,16R)-6-[(2R,3R,4S,5S,6R)-4-[but-3-ynyl(methyl)amino]-3,5-dihydroxy-6-methyloxan-2-yl]oxy-7-(2,2-diethoxyethyl)-4-hydroxy-15-[[(3R,4R,5R,6R)-5-hydroxy-3,4-dimethoxy-6-methyloxan-2-yl]oxymethyl]-16-iodo-5,9,13-trimethyl-1-oxacyclohexadeca-11,13-diene-2,10-dione.

Molecular Properties

Compound Name(4R,5S,6S,7R,9R,11E,13E,15R,16R)-6-[(2R,3R,4S,5S,6R)-4-[but-3-ynyl(methyl)amino]-3,5-dihydroxy-6-methyloxan-2-yl]oxy-7-(2,2-diethoxyethyl)-4-hydroxy-15-[[(3R,4R,5R,6R)-5-hydroxy-3,4-dimethoxy-6-methyloxan-2-yl]oxymethyl]-16-iodo-5,9,13-trimethyl-1-oxacyclohexadeca-11,13-diene-2,10-dione
PubChem CID88543785
Molecular FormulaC44H72INO15
Molecular Weight981.96 g/mol
Exact Mass981.39
IUPAC Name(4R,5S,6S,7R,9R,11E,13E,15R,16R)-6-[(2R,3R,4S,5S,6R)-4-[but-3-ynyl(methyl)amino]-3,5-dihydroxy-6-methyloxan-2-yl]oxy-7-(2,2-diethoxyethyl)-4-hydroxy-15-[[(3R,4R,5R,6R)-5-hydroxy-3,4-dimethoxy-6-methyloxan-2-yl]oxymethyl]-16-iodo-5,9,13-trimethyl-1-oxacyclohexadeca-11,13-diene-2,10-dione
SMILESC#CCCN(C)[C@@H]1[C@@H](O)[C@H](O[C@H]2[C@@H](CC(OCC)OCC)C[C@@H](C)C(=O)/C=C/C(C)=C/[C@H](COC3O[C@H](C)[C@@H](O)[C@@H](OC)[C@H]3OC)[C@@H](I)OC(=O)C[C@@H](O)[C@@H]2C)O[C@H](C)[C@H]1O
InChIInChI=1S/C44H72INO15/c1-12-15-18-46(9)35-36(50)27(7)58-43(38(35)52)61-39-26(6)32(48)22-33(49)60-42(45)30(23-57-44-41(54-11)40(53-10)37(51)28(8)59-44)19-24(4)16-17-31(47)25(5)20-29(39)21-34(55-13-2)56-14-3/h1,16-17,19,25-30,32,34-44,48,50-52H,13-15,18,20-23H2,2-11H3/b17-16+,24-19+/t25-,26+,27-,28-,29-,30-,32-,35+,36-,37-,38-,39-,40-,41-,42+,43+,44?/m1/s1
InChIKeyONMLSNNHHBHVMU-MULHRAAJSA-N
XLogP3.14
TPSA201.37 Ų
H-Bond Donors4
H-Bond Acceptors16
Rotatable Bonds16
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500981.96
LogP ≤ 53.14
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze (4R,5S,6S,7R,9R,11E,13E,15R,16R)-6-[(2R,3R,4S,5S,6R)-4-[but-3-ynyl(methyl)amino]-3,5-dihydroxy-6-methyloxan-2-yl]oxy-7-(2,2-diethoxyethyl)-4-hydroxy-15-[[(3R,4R,5R,6R)-5-hydroxy-3,4-dimethoxy-6-methyloxan-2-yl]oxymethyl]-16-iodo-5,9,13-trimethyl-1-oxacyclohexadeca-11,13-diene-2,10-dione with MolForge

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Related Compounds

(4R,5S,6S,7R,9R,11E,13E,15R)-7-(2,2-diethoxyethyl)-6-[3,5-dihydroxy-6-methyl-4-[methyl-[2-[1-[2-(4-nitrophenyl)ethyl]triazol-4-yl]ethyl]amino]oxan-2-yl]oxy-16-ethyl-4-hydroxy-15-[(5-hydroxy-3,4-dimethoxy-6-methyloxan-2-yl)oxymethyl]-5,9,13-trimethyl-1-oxacyclohexadeca-11,13-diene-2,10-dione
CID 154437283
(4S,6S,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]-7-(hydroxymethyl)-5,9,13-trimethyl-1-oxacyclohexadeca-11,13-diene-2,10-dione
CID 177469785
(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
(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
(4R,5S,6S,7R,9R,15R,16R)-7-(2,2-diethoxyethyl)-6-[3,5-dihydroxy-6-methyl-4-[methyl-[2-[1-[3-[4-(thiadiazol-4-yl)phenoxy]propyl]triazol-4-yl]ethyl]amino]oxan-2-yl]oxy-16-ethyl-4-hydroxy-15-[(5-hydroxy-3,4-dimethoxy-6-methyloxan-2-yl)oxymethyl]-5,9,13-trimethyl-1-oxacyclohexadeca-11,13-diene-2,10-dione
CID 91601303
2-[(4R,5S,7R,9R,11Z,13E,15R)-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]-5,9,13-trimethyl-2,10-dioxo-1-oxacyclohexadeca-11,13-dien-7-yl]-N'-propan-2-ylethanimidamide
CID 177400291
N-[1-(butylamino)-3-[(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-4-hydroxy-15-[[(2S,3S,4S,5S,6S)-5-hydroxy-3,4-dimethoxy-6-methyloxan-2-yl]oxymethyl]-5,9,13-trimethyl-2,10-dioxo-1-oxacyclohexadeca-11,13-dien-7-yl]-1-oxopropan-2-yl]-N-methylbutanamide
CID 155554164
(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
(4S,6S,11E,13Z,15R)-6-[(2R)-4-(dimethylamino)-3,5-dihydroxy-6-methyloxan-2-yl]oxy-7-[2-(3,5-dimethylpiperidin-1-yl)ethyl]-16-ethyl-4-hydroxy-15-[(5-hydroxy-3,4-dimethoxy-6-methyloxan-2-yl)oxymethyl]-5,9,13-trimethyl-1-oxacyclohexadeca-11,13-diene-2,10-dione
CID 16758178
(4R,5S,6S,7S,9R,15R,16R)-6-[(2R,3R,4S,5R,6R)-4-(dimethylamino)-3,5-dihydroxy-6-methyloxan-2-yl]oxy-7-[2-[(3R,5S)-3,5-dimethylpiperidin-1-yl]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 131632583
(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,7R,9R,15R,16R)-6-[(2R,3R,4S,5S,6R)-4-(dimethylamino)-3,5-dihydroxy-6-methyloxan-2-yl]oxy-7-[2-[(3S,5R)-3,5-dimethylpiperidin-1-yl]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 6321340

Frequently Asked Questions

What is the IUPAC name of (4R,5S,6S,7R,9R,11E,13E,15R,16R)-6-[(2R,3R,4S,5S,6R)-4-[but-3-ynyl(methyl)amino]-3,5-dihydroxy-6-methyloxan-2-yl]oxy-7-(2,2-diethoxyethyl)-4-hydroxy-15-[[(3R,4R,5R,6R)-5-hydroxy-3,4-dimethoxy-6-methyloxan-2-yl]oxymethyl]-16-iodo-5,9,13-trimethyl-1-oxacyclohexadeca-11,13-diene-2,10-dione?
The IUPAC name of (4R,5S,6S,7R,9R,11E,13E,15R,16R)-6-[(2R,3R,4S,5S,6R)-4-[but-3-ynyl(methyl)amino]-3,5-dihydroxy-6-methyloxan-2-yl]oxy-7-(2,2-diethoxyethyl)-4-hydroxy-15-[[(3R,4R,5R,6R)-5-hydroxy-3,4-dimethoxy-6-methyloxan-2-yl]oxymethyl]-16-iodo-5,9,13-trimethyl-1-oxacyclohexadeca-11,13-diene-2,10-dione (CID 88543785) is (4R,5S,6S,7R,9R,11E,13E,15R,16R)-6-[(2R,3R,4S,5S,6R)-4-[but-3-ynyl(methyl)amino]-3,5-dihydroxy-6-methyloxan-2-yl]oxy-7-(2,2-diethoxyethyl)-4-hydroxy-15-[[(3R,4R,5R,6R)-5-hydroxy-3,4-dimethoxy-6-methyloxan-2-yl]oxymethyl]-16-iodo-5,9,13-trimethyl-1-oxacyclohexadeca-11,13-diene-2,10-dione.
What is the SMILES notation for (4R,5S,6S,7R,9R,11E,13E,15R,16R)-6-[(2R,3R,4S,5S,6R)-4-[but-3-ynyl(methyl)amino]-3,5-dihydroxy-6-methyloxan-2-yl]oxy-7-(2,2-diethoxyethyl)-4-hydroxy-15-[[(3R,4R,5R,6R)-5-hydroxy-3,4-dimethoxy-6-methyloxan-2-yl]oxymethyl]-16-iodo-5,9,13-trimethyl-1-oxacyclohexadeca-11,13-diene-2,10-dione?
The canonical SMILES for (4R,5S,6S,7R,9R,11E,13E,15R,16R)-6-[(2R,3R,4S,5S,6R)-4-[but-3-ynyl(methyl)amino]-3,5-dihydroxy-6-methyloxan-2-yl]oxy-7-(2,2-diethoxyethyl)-4-hydroxy-15-[[(3R,4R,5R,6R)-5-hydroxy-3,4-dimethoxy-6-methyloxan-2-yl]oxymethyl]-16-iodo-5,9,13-trimethyl-1-oxacyclohexadeca-11,13-diene-2,10-dione is C#CCCN(C)[C@@H]1[C@@H](O)[C@H](O[C@H]2[C@@H](CC(OCC)OCC)C[C@@H](C)C(=O)/C=C/C(C)=C/[C@H](COC3O[C@H](C)[C@@H](O)[C@@H](OC)[C@H]3OC)[C@@H](I)OC(=O)C[C@@H](O)[C@@H]2C)O[C@H](C)[C@H]1O.
What is the InChIKey of (4R,5S,6S,7R,9R,11E,13E,15R,16R)-6-[(2R,3R,4S,5S,6R)-4-[but-3-ynyl(methyl)amino]-3,5-dihydroxy-6-methyloxan-2-yl]oxy-7-(2,2-diethoxyethyl)-4-hydroxy-15-[[(3R,4R,5R,6R)-5-hydroxy-3,4-dimethoxy-6-methyloxan-2-yl]oxymethyl]-16-iodo-5,9,13-trimethyl-1-oxacyclohexadeca-11,13-diene-2,10-dione?
The InChIKey is ONMLSNNHHBHVMU-MULHRAAJSA-N. The full InChI is InChI=1S/C44H72INO15/c1-12-15-18-46(9)35-36(50)27(7)58-43(38(35)52)61-39-26(6)32(48)22-33(49)60-42(45)30(23-57-44-41(54-11)40(53-10)37(51)28(8)59-44)19-24(4)16-17-31(47)25(5)20-29(39)21-34(55-13-2)56-14-3/h1,16-17,19,25-30,32,34-44,48,50-52H,13-15,18,20-23H2,2-11H3/b17-16+,24-19+/t25-,26+,27-,28-,29-,30-,32-,35+,36-,37-,38-,39-,40-,41-,42+,43+,44?/m1/s1.
What are the key properties of (4R,5S,6S,7R,9R,11E,13E,15R,16R)-6-[(2R,3R,4S,5S,6R)-4-[but-3-ynyl(methyl)amino]-3,5-dihydroxy-6-methyloxan-2-yl]oxy-7-(2,2-diethoxyethyl)-4-hydroxy-15-[[(3R,4R,5R,6R)-5-hydroxy-3,4-dimethoxy-6-methyloxan-2-yl]oxymethyl]-16-iodo-5,9,13-trimethyl-1-oxacyclohexadeca-11,13-diene-2,10-dione?
(4R,5S,6S,7R,9R,11E,13E,15R,16R)-6-[(2R,3R,4S,5S,6R)-4-[but-3-ynyl(methyl)amino]-3,5-dihydroxy-6-methyloxan-2-yl]oxy-7-(2,2-diethoxyethyl)-4-hydroxy-15-[[(3R,4R,5R,6R)-5-hydroxy-3,4-dimethoxy-6-methyloxan-2-yl]oxymethyl]-16-iodo-5,9,13-trimethyl-1-oxacyclohexadeca-11,13-diene-2,10-dione has a molecular weight of 981.96 g/mol, XLogP of 3.14, 16 rotatable bonds, 4 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,5S,6S,7R,9R,11E,13E,15R,16R)-6-[(2R,3R,4S,5S,6R)-4-[but-3-ynyl(methyl)amino]-3,5-dihydroxy-6-methyloxan-2-yl]oxy-7-(2,2-diethoxyethyl)-4-hydroxy-15-[[(3R,4R,5R,6R)-5-hydroxy-3,4-dimethoxy-6-methyloxan-2-yl]oxymethyl]-16-iodo-5,9,13-trimethyl-1-oxacyclohexadeca-11,13-diene-2,10-dione is sourced from PubChem (CID 88543785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).