(4R,5S,6S,7R,9R,11E,13E,15R,16R)-7-[2-[4-(4-tert-butylphenyl)triazol-1-yl]ethyl]-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-1-oxacyclohexadeca-11,13-diene-2,10-dione

C51H80N4O13 — CID 71578118

About (4R,5S,6S,7R,9R,11E,13E,15R,16R)-7-[2-[4-(4-tert-butylphenyl)triazol-1-yl]ethyl]-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-1-oxacyclohexadeca-11,13-diene-2,10-dione

(4R,5S,6S,7R,9R,11E,13E,15R,16R)-7-[2-[4-(4-tert-butylphenyl)triazol-1-yl]ethyl]-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-1-oxacyclohexadeca-11,13-diene-2,10-dione (PubChem CID 71578118) has the molecular formula C51H80N4O13 and a molecular weight of 957.22 g/mol. Its IUPAC name is (4R,5S,6S,7R,9R,11E,13E,15R,16R)-7-[2-[4-(4-tert-butylphenyl)triazol-1-yl]ethyl]-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-1-oxacyclohexadeca-11,13-diene-2,10-dione.

Molecular Properties

• Compound Name: (4R,5S,6S,7R,9R,11E,13E,15R,16R)-7-[2-[4-(4-tert-butylphenyl)triazol-1-yl]ethyl]-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-1-oxacyclohexadeca-11,13-diene-2,10-dione
• PubChem CID: 71578118
• Molecular Formula: C51H80N4O13
• Molecular Weight: 957.22 g/mol
• Exact Mass: 956.57
• IUPAC Name: (4R,5S,6S,7R,9R,11E,13E,15R,16R)-7-[2-[4-(4-tert-butylphenyl)triazol-1-yl]ethyl]-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-1-oxacyclohexadeca-11,13-diene-2,10-dione
• SMILES: 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@H](N(C)C)[C@H]2O)[C@@H](CCn2cc(-c3ccc(C(C)(C)C)cc3)nn2)C[C@@H](C)C(=O)/C=C/C(C)=C/[C@@H]1CO[C@@H]1O[C@H](C)[C@@H](O)[C@@H](OC)[C@H]1OC
• InChI: InChI=1S/C51H80N4O13/c1-14-40-35(27-64-50-48(63-13)47(62-12)44(60)32(6)66-50)23-28(2)15-20-38(56)29(3)24-34(21-22-55-26-37(52-53-55)33-16-18-36(19-17-33)51(7,8)9)46(30(4)39(57)25-41(58)67-40)68-49-45(61)42(54(10)11)43(59)31(5)65-49/h15-20,23,26,29-32,34-35,39-40,42-50,57,59-61H,14,21-22,24-25,27H2,1-13H3/b20-15+,28-23+/t29-,30+,31-,32-,34+,35-,39-,40-,42+,43-,44-,45-,46-,47-,48-,49+,50-/m1/s1
• InChIKey: FPIWCWRRBJSZGQ-QAYZKLPISA-N
• XLogP: 4.62
• TPSA: 213.62 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 17
• Rotatable Bonds: 13
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	957.22
LogP ≤ 5	4.62
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	17

Frequently Asked Questions

What is the IUPAC name of (4R,5S,6S,7R,9R,11E,13E,15R,16R)-7-[2-[4-(4-tert-butylphenyl)triazol-1-yl]ethyl]-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-1-oxacyclohexadeca-11,13-diene-2,10-dione?

The IUPAC name of (4R,5S,6S,7R,9R,11E,13E,15R,16R)-7-[2-[4-(4-tert-butylphenyl)triazol-1-yl]ethyl]-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-1-oxacyclohexadeca-11,13-diene-2,10-dione (CID 71578118) is (4R,5S,6S,7R,9R,11E,13E,15R,16R)-7-[2-[4-(4-tert-butylphenyl)triazol-1-yl]ethyl]-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-1-oxacyclohexadeca-11,13-diene-2,10-dione.

What is the SMILES notation for (4R,5S,6S,7R,9R,11E,13E,15R,16R)-7-[2-[4-(4-tert-butylphenyl)triazol-1-yl]ethyl]-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-1-oxacyclohexadeca-11,13-diene-2,10-dione?

The canonical SMILES for (4R,5S,6S,7R,9R,11E,13E,15R,16R)-7-[2-[4-(4-tert-butylphenyl)triazol-1-yl]ethyl]-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-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@H](N(C)C)[C@H]2O)[C@@H](CCn2cc(-c3ccc(C(C)(C)C)cc3)nn2)C[C@@H](C)C(=O)/C=C/C(C)=C/[C@@H]1CO[C@@H]1O[C@H](C)[C@@H](O)[C@@H](OC)[C@H]1OC.

What is the InChIKey of (4R,5S,6S,7R,9R,11E,13E,15R,16R)-7-[2-[4-(4-tert-butylphenyl)triazol-1-yl]ethyl]-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-1-oxacyclohexadeca-11,13-diene-2,10-dione?

The InChIKey is FPIWCWRRBJSZGQ-QAYZKLPISA-N. The full InChI is InChI=1S/C51H80N4O13/c1-14-40-35(27-64-50-48(63-13)47(62-12)44(60)32(6)66-50)23-28(2)15-20-38(56)29(3)24-34(21-22-55-26-37(52-53-55)33-16-18-36(19-17-33)51(7,8)9)46(30(4)39(57)25-41(58)67-40)68-49-45(61)42(54(10)11)43(59)31(5)65-49/h15-20,23,26,29-32,34-35,39-40,42-50,57,59-61H,14,21-22,24-25,27H2,1-13H3/b20-15+,28-23+/t29-,30+,31-,32-,34+,35-,39-,40-,42+,43-,44-,45-,46-,47-,48-,49+,50-/m1/s1.

What are the key properties of (4R,5S,6S,7R,9R,11E,13E,15R,16R)-7-[2-[4-(4-tert-butylphenyl)triazol-1-yl]ethyl]-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-1-oxacyclohexadeca-11,13-diene-2,10-dione?

(4R,5S,6S,7R,9R,11E,13E,15R,16R)-7-[2-[4-(4-tert-butylphenyl)triazol-1-yl]ethyl]-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-1-oxacyclohexadeca-11,13-diene-2,10-dione has a molecular weight of 957.22 g/mol, XLogP of 4.62, 13 rotatable bonds, 4 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for (4R,5S,6S,7R,9R,11E,13E,15R,16R)-7-[2-[4-(4-tert-butylphenyl)triazol-1-yl]ethyl]-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-1-oxacyclohexadeca-11,13-diene-2,10-dione is sourced from PubChem (CID 71578118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).