(4R,5S,6S,7R,9R,11E,13E,15R,16R)-6-[(2R,5S,6R)-4-(dimethylamino)-3,5-dihydroxy-6-methyloxan-2-yl]oxy-16-ethyl-4-hydroxy-15-(hydroxymethyl)-7-[2-[(4-iodophenyl)methyl-[2-[4-(4-phenoxyphenyl)triazol-1-yl]ethyl]amino]ethyl]-5,9,13-trimethyl-1-oxacyclohexadeca-11,13-diene-2,10-dione

C54H72IN5O10 — CID 121289919

IUPAC(4R,5S,6S,7R,9R,11E,13E,15R,16R)-6-[(2R,5S,6R)-4-(dimethylamino)-3,5-dihydroxy-6-methyloxan-2-yl]oxy-16-ethyl-4-hydroxy-15-(hydroxymethyl)-7-[2-[(4-iodophenyl)methyl-[2-[4-(4-phenoxyphenyl)triazol-1-yl]ethyl]amino]ethyl]-5,9,13-trimethyl-1-oxacyclohexadeca-11,13-diene-2,10-dione
SMILESCC[C@H]1OC(=O)C[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)[C@@H](O)C(N(C)C)C2O)[C@@H](CCN(CCn2cc(-c3ccc(Oc4ccccc4)cc3)nn2)Cc2ccc(I)cc2)C[C@@H](C)C(=O)/C=C/C(C)=C/[C@@H]1CO
InChIInChI=1S/C54H72IN5O10/c1-8-48-41(33-61)28-34(2)14-23-46(62)35(3)29-40(53(36(4)47(63)30-49(64)69-48)70-54-52(66)50(58(6)7)51(65)37(5)67-54)24-25-59(31-38-15-19-42(55)20-16-38)26-27-60-32-45(56-57-60)39-17-21-44(22-18-39)68-43-12-10-9-11-13-43/h9-23,28,32,35-37,40-41,47-48,50-54,61,63,65-66H,8,24-27,29-31,33H2,1-7H3/b23-14+,34-28+/t35-,36+,37-,40+,41-,47-,48-,50?,51-,52?,53-,54+/m1/s1
InChIKeyAOLDECAMZDAQRC-LQSLUFKOSA-N
MW1078.10 g/mol
LogP7.06
Rot. Bonds16

About (4R,5S,6S,7R,9R,11E,13E,15R,16R)-6-[(2R,5S,6R)-4-(dimethylamino)-3,5-dihydroxy-6-methyloxan-2-yl]oxy-16-ethyl-4-hydroxy-15-(hydroxymethyl)-7-[2-[(4-iodophenyl)methyl-[2-[4-(4-phenoxyphenyl)triazol-1-yl]ethyl]amino]ethyl]-5,9,13-trimethyl-1-oxacyclohexadeca-11,13-diene-2,10-dione

(4R,5S,6S,7R,9R,11E,13E,15R,16R)-6-[(2R,5S,6R)-4-(dimethylamino)-3,5-dihydroxy-6-methyloxan-2-yl]oxy-16-ethyl-4-hydroxy-15-(hydroxymethyl)-7-[2-[(4-iodophenyl)methyl-[2-[4-(4-phenoxyphenyl)triazol-1-yl]ethyl]amino]ethyl]-5,9,13-trimethyl-1-oxacyclohexadeca-11,13-diene-2,10-dione (PubChem CID 121289919) has the molecular formula C54H72IN5O10 and a molecular weight of 1078.10 g/mol. Its IUPAC name is (4R,5S,6S,7R,9R,11E,13E,15R,16R)-6-[(2R,5S,6R)-4-(dimethylamino)-3,5-dihydroxy-6-methyloxan-2-yl]oxy-16-ethyl-4-hydroxy-15-(hydroxymethyl)-7-[2-[(4-iodophenyl)methyl-[2-[4-(4-phenoxyphenyl)triazol-1-yl]ethyl]amino]ethyl]-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,5S,6R)-4-(dimethylamino)-3,5-dihydroxy-6-methyloxan-2-yl]oxy-16-ethyl-4-hydroxy-15-(hydroxymethyl)-7-[2-[(4-iodophenyl)methyl-[2-[4-(4-phenoxyphenyl)triazol-1-yl]ethyl]amino]ethyl]-5,9,13-trimethyl-1-oxacyclohexadeca-11,13-diene-2,10-dione
PubChem CID121289919
Molecular FormulaC54H72IN5O10
Molecular Weight1078.10 g/mol
Exact Mass1077.43
IUPAC Name(4R,5S,6S,7R,9R,11E,13E,15R,16R)-6-[(2R,5S,6R)-4-(dimethylamino)-3,5-dihydroxy-6-methyloxan-2-yl]oxy-16-ethyl-4-hydroxy-15-(hydroxymethyl)-7-[2-[(4-iodophenyl)methyl-[2-[4-(4-phenoxyphenyl)triazol-1-yl]ethyl]amino]ethyl]-5,9,13-trimethyl-1-oxacyclohexadeca-11,13-diene-2,10-dione
SMILESCC[C@H]1OC(=O)C[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)[C@@H](O)C(N(C)C)C2O)[C@@H](CCN(CCn2cc(-c3ccc(Oc4ccccc4)cc3)nn2)Cc2ccc(I)cc2)C[C@@H](C)C(=O)/C=C/C(C)=C/[C@@H]1CO
InChIInChI=1S/C54H72IN5O10/c1-8-48-41(33-61)28-34(2)14-23-46(62)35(3)29-40(53(36(4)47(63)30-49(64)69-48)70-54-52(66)50(58(6)7)51(65)37(5)67-54)24-25-59(31-38-15-19-42(55)20-16-38)26-27-60-32-45(56-57-60)39-17-21-44(22-18-39)68-43-12-10-9-11-13-43/h9-23,28,32,35-37,40-41,47-48,50-54,61,63,65-66H,8,24-27,29-31,33H2,1-7H3/b23-14+,34-28+/t35-,36+,37-,40+,41-,47-,48-,50?,51-,52?,53-,54+/m1/s1
InChIKeyAOLDECAMZDAQRC-LQSLUFKOSA-N
XLogP7.06
TPSA189.17 Ų
H-Bond Donors4
H-Bond Acceptors15
Rotatable Bonds16
Heavy Atoms70
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001078.10
LogP ≤ 57.06
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

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

Analyze (4R,5S,6S,7R,9R,11E,13E,15R,16R)-6-[(2R,5S,6R)-4-(dimethylamino)-3,5-dihydroxy-6-methyloxan-2-yl]oxy-16-ethyl-4-hydroxy-15-(hydroxymethyl)-7-[2-[(4-iodophenyl)methyl-[2-[4-(4-phenoxyphenyl)triazol-1-yl]ethyl]amino]ethyl]-5,9,13-trimethyl-1-oxacyclohexadeca-11,13-diene-2,10-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (4R,5S,6S,7R,9R,11E,13E,15R,16R)-6-[(2R,5S,6R)-4-(dimethylamino)-3,5-dihydroxy-6-methyloxan-2-yl]oxy-16-ethyl-4-hydroxy-15-(hydroxymethyl)-7-[2-[(4-iodophenyl)methyl-[2-[4-(4-phenoxyphenyl)triazol-1-yl]ethyl]amino]ethyl]-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,5S,6R)-4-(dimethylamino)-3,5-dihydroxy-6-methyloxan-2-yl]oxy-16-ethyl-4-hydroxy-15-(hydroxymethyl)-7-[2-[(4-iodophenyl)methyl-[2-[4-(4-phenoxyphenyl)triazol-1-yl]ethyl]amino]ethyl]-5,9,13-trimethyl-1-oxacyclohexadeca-11,13-diene-2,10-dione (CID 121289919) is (4R,5S,6S,7R,9R,11E,13E,15R,16R)-6-[(2R,5S,6R)-4-(dimethylamino)-3,5-dihydroxy-6-methyloxan-2-yl]oxy-16-ethyl-4-hydroxy-15-(hydroxymethyl)-7-[2-[(4-iodophenyl)methyl-[2-[4-(4-phenoxyphenyl)triazol-1-yl]ethyl]amino]ethyl]-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,5S,6R)-4-(dimethylamino)-3,5-dihydroxy-6-methyloxan-2-yl]oxy-16-ethyl-4-hydroxy-15-(hydroxymethyl)-7-[2-[(4-iodophenyl)methyl-[2-[4-(4-phenoxyphenyl)triazol-1-yl]ethyl]amino]ethyl]-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,5S,6R)-4-(dimethylamino)-3,5-dihydroxy-6-methyloxan-2-yl]oxy-16-ethyl-4-hydroxy-15-(hydroxymethyl)-7-[2-[(4-iodophenyl)methyl-[2-[4-(4-phenoxyphenyl)triazol-1-yl]ethyl]amino]ethyl]-5,9,13-trimethyl-1-oxacyclohexadeca-11,13-diene-2,10-dione is CC[C@H]1OC(=O)C[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)[C@@H](O)C(N(C)C)C2O)[C@@H](CCN(CCn2cc(-c3ccc(Oc4ccccc4)cc3)nn2)Cc2ccc(I)cc2)C[C@@H](C)C(=O)/C=C/C(C)=C/[C@@H]1CO.
What is the InChIKey of (4R,5S,6S,7R,9R,11E,13E,15R,16R)-6-[(2R,5S,6R)-4-(dimethylamino)-3,5-dihydroxy-6-methyloxan-2-yl]oxy-16-ethyl-4-hydroxy-15-(hydroxymethyl)-7-[2-[(4-iodophenyl)methyl-[2-[4-(4-phenoxyphenyl)triazol-1-yl]ethyl]amino]ethyl]-5,9,13-trimethyl-1-oxacyclohexadeca-11,13-diene-2,10-dione?
The InChIKey is AOLDECAMZDAQRC-LQSLUFKOSA-N. The full InChI is InChI=1S/C54H72IN5O10/c1-8-48-41(33-61)28-34(2)14-23-46(62)35(3)29-40(53(36(4)47(63)30-49(64)69-48)70-54-52(66)50(58(6)7)51(65)37(5)67-54)24-25-59(31-38-15-19-42(55)20-16-38)26-27-60-32-45(56-57-60)39-17-21-44(22-18-39)68-43-12-10-9-11-13-43/h9-23,28,32,35-37,40-41,47-48,50-54,61,63,65-66H,8,24-27,29-31,33H2,1-7H3/b23-14+,34-28+/t35-,36+,37-,40+,41-,47-,48-,50?,51-,52?,53-,54+/m1/s1.
What are the key properties of (4R,5S,6S,7R,9R,11E,13E,15R,16R)-6-[(2R,5S,6R)-4-(dimethylamino)-3,5-dihydroxy-6-methyloxan-2-yl]oxy-16-ethyl-4-hydroxy-15-(hydroxymethyl)-7-[2-[(4-iodophenyl)methyl-[2-[4-(4-phenoxyphenyl)triazol-1-yl]ethyl]amino]ethyl]-5,9,13-trimethyl-1-oxacyclohexadeca-11,13-diene-2,10-dione?
(4R,5S,6S,7R,9R,11E,13E,15R,16R)-6-[(2R,5S,6R)-4-(dimethylamino)-3,5-dihydroxy-6-methyloxan-2-yl]oxy-16-ethyl-4-hydroxy-15-(hydroxymethyl)-7-[2-[(4-iodophenyl)methyl-[2-[4-(4-phenoxyphenyl)triazol-1-yl]ethyl]amino]ethyl]-5,9,13-trimethyl-1-oxacyclohexadeca-11,13-diene-2,10-dione has a molecular weight of 1078.10 g/mol, XLogP of 7.06, 16 rotatable bonds, 4 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,5S,6S,7R,9R,11E,13E,15R,16R)-6-[(2R,5S,6R)-4-(dimethylamino)-3,5-dihydroxy-6-methyloxan-2-yl]oxy-16-ethyl-4-hydroxy-15-(hydroxymethyl)-7-[2-[(4-iodophenyl)methyl-[2-[4-(4-phenoxyphenyl)triazol-1-yl]ethyl]amino]ethyl]-5,9,13-trimethyl-1-oxacyclohexadeca-11,13-diene-2,10-dione is sourced from PubChem (CID 121289919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).