(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-[[(2R)-6-hydroxy-3,5-dimethoxy-7-methyl-2,3,4,7-tetrahydrooxepin-2-yl]oxymethyl]-7-[2-[4-(2-hydroxypropan-2-yl)triazol-1-yl]ethyl]-5,9,13-trimethyl-1-oxacyclohexadeca-11,13-diene-2,10-dione

C45H74N4O14 — CID 126684142

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-[[(2R)-6-hydroxy-3,5-dimethoxy-7-methyl-2,3,4,7-tetrahydrooxepin-2-yl]oxymethyl]-7-[2-[4-(2-hydroxypropan-2-yl)triazol-1-yl]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-[[(2R)-6-hydroxy-3,5-dimethoxy-7-methyl-2,3,4,7-tetrahydrooxepin-2-yl]oxymethyl]-7-[2-[4-(2-hydroxypropan-2-yl)triazol-1-yl]ethyl]-5,9,13-trimethyl-1-oxacyclohexadeca-11,13-diene-2,10-dione (PubChem CID 126684142) has the molecular formula C45H74N4O14 and a molecular weight of 895.10 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-[[(2R)-6-hydroxy-3,5-dimethoxy-7-methyl-2,3,4,7-tetrahydrooxepin-2-yl]oxymethyl]-7-[2-[4-(2-hydroxypropan-2-yl)triazol-1-yl]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-[[(2R)-6-hydroxy-3,5-dimethoxy-7-methyl-2,3,4,7-tetrahydrooxepin-2-yl]oxymethyl]-7-[2-[4-(2-hydroxypropan-2-yl)triazol-1-yl]ethyl]-5,9,13-trimethyl-1-oxacyclohexadeca-11,13-diene-2,10-dione
• PubChem CID: 126684142
• Molecular Formula: C45H74N4O14
• Molecular Weight: 895.10 g/mol
• Exact Mass: 894.52
• 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-[[(2R)-6-hydroxy-3,5-dimethoxy-7-methyl-2,3,4,7-tetrahydrooxepin-2-yl]oxymethyl]-7-[2-[4-(2-hydroxypropan-2-yl)triazol-1-yl]ethyl]-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(N(C)C)C2O)[C@@H](CCn2cc(C(C)(C)O)nn2)C[C@@H](C)C(=O)/C=C/C(C)=C/[C@@H]1CO[C@@H]1OC(C)C(O)=C(OC)CC1OC
• InChI: InChI=1S/C45H74N4O14/c1-13-33-30(23-59-43-35(58-12)21-34(57-11)39(53)27(5)60-43)18-24(2)14-15-31(50)25(3)19-29(16-17-49-22-36(46-47-49)45(7,8)56)42(26(4)32(51)20-37(52)62-33)63-44-41(55)38(48(9)10)40(54)28(6)61-44/h14-15,18,22,25-30,32-33,35,38,40-44,51,53-56H,13,16-17,19-21,23H2,1-12H3/b15-14+,24-18+/t25-,26+,27?,28-,29+,30-,32-,33-,35?,38?,40-,41?,42-,43-,44+/m1/s1
• InChIKey: CEMHEAAIBAZJJF-COKVSKBISA-N
• XLogP: 3.31
• TPSA: 233.85 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 18
• Rotatable Bonds: 13
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	895.10
LogP ≤ 5	3.31
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	18

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-[[(2R)-6-hydroxy-3,5-dimethoxy-7-methyl-2,3,4,7-tetrahydrooxepin-2-yl]oxymethyl]-7-[2-[4-(2-hydroxypropan-2-yl)triazol-1-yl]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-[[(2R)-6-hydroxy-3,5-dimethoxy-7-methyl-2,3,4,7-tetrahydrooxepin-2-yl]oxymethyl]-7-[2-[4-(2-hydroxypropan-2-yl)triazol-1-yl]ethyl]-5,9,13-trimethyl-1-oxacyclohexadeca-11,13-diene-2,10-dione (CID 126684142) 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-[[(2R)-6-hydroxy-3,5-dimethoxy-7-methyl-2,3,4,7-tetrahydrooxepin-2-yl]oxymethyl]-7-[2-[4-(2-hydroxypropan-2-yl)triazol-1-yl]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-[[(2R)-6-hydroxy-3,5-dimethoxy-7-methyl-2,3,4,7-tetrahydrooxepin-2-yl]oxymethyl]-7-[2-[4-(2-hydroxypropan-2-yl)triazol-1-yl]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-[[(2R)-6-hydroxy-3,5-dimethoxy-7-methyl-2,3,4,7-tetrahydrooxepin-2-yl]oxymethyl]-7-[2-[4-(2-hydroxypropan-2-yl)triazol-1-yl]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](CCn2cc(C(C)(C)O)nn2)C[C@@H](C)C(=O)/C=C/C(C)=C/[C@@H]1CO[C@@H]1OC(C)C(O)=C(OC)CC1OC.

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-[[(2R)-6-hydroxy-3,5-dimethoxy-7-methyl-2,3,4,7-tetrahydrooxepin-2-yl]oxymethyl]-7-[2-[4-(2-hydroxypropan-2-yl)triazol-1-yl]ethyl]-5,9,13-trimethyl-1-oxacyclohexadeca-11,13-diene-2,10-dione?

The InChIKey is CEMHEAAIBAZJJF-COKVSKBISA-N. The full InChI is InChI=1S/C45H74N4O14/c1-13-33-30(23-59-43-35(58-12)21-34(57-11)39(53)27(5)60-43)18-24(2)14-15-31(50)25(3)19-29(16-17-49-22-36(46-47-49)45(7,8)56)42(26(4)32(51)20-37(52)62-33)63-44-41(55)38(48(9)10)40(54)28(6)61-44/h14-15,18,22,25-30,32-33,35,38,40-44,51,53-56H,13,16-17,19-21,23H2,1-12H3/b15-14+,24-18+/t25-,26+,27?,28-,29+,30-,32-,33-,35?,38?,40-,41?,42-,43-,44+/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-[[(2R)-6-hydroxy-3,5-dimethoxy-7-methyl-2,3,4,7-tetrahydrooxepin-2-yl]oxymethyl]-7-[2-[4-(2-hydroxypropan-2-yl)triazol-1-yl]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-[[(2R)-6-hydroxy-3,5-dimethoxy-7-methyl-2,3,4,7-tetrahydrooxepin-2-yl]oxymethyl]-7-[2-[4-(2-hydroxypropan-2-yl)triazol-1-yl]ethyl]-5,9,13-trimethyl-1-oxacyclohexadeca-11,13-diene-2,10-dione has a molecular weight of 895.10 g/mol, XLogP of 3.31, 13 rotatable bonds, 5 hydrogen bond donors, and 18 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-[[(2R)-6-hydroxy-3,5-dimethoxy-7-methyl-2,3,4,7-tetrahydrooxepin-2-yl]oxymethyl]-7-[2-[4-(2-hydroxypropan-2-yl)triazol-1-yl]ethyl]-5,9,13-trimethyl-1-oxacyclohexadeca-11,13-diene-2,10-dione is sourced from PubChem (CID 126684142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).