(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-7-[2-[4-(4-hydroxybutyl)triazol-1-yl]ethyl]-15-[[(2R)-6-hydroxy-3,5-dimethoxy-7-methyl-2,3,4,7-tetrahydrooxepin-2-yl]oxymethyl]-5,9,13-trimethyl-1-oxacyclohexadeca-11,13-diene-2,10-dione

C46H76N4O14 — CID 126684125

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-7-[2-[4-(4-hydroxybutyl)triazol-1-yl]ethyl]-15-[[(2R)-6-hydroxy-3,5-dimethoxy-7-methyl-2,3,4,7-tetrahydrooxepin-2-yl]oxymethyl]-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-7-[2-[4-(4-hydroxybutyl)triazol-1-yl]ethyl]-15-[[(2R)-6-hydroxy-3,5-dimethoxy-7-methyl-2,3,4,7-tetrahydrooxepin-2-yl]oxymethyl]-5,9,13-trimethyl-1-oxacyclohexadeca-11,13-diene-2,10-dione (PubChem CID 126684125) has the molecular formula C46H76N4O14 and a molecular weight of 909.13 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-7-[2-[4-(4-hydroxybutyl)triazol-1-yl]ethyl]-15-[[(2R)-6-hydroxy-3,5-dimethoxy-7-methyl-2,3,4,7-tetrahydrooxepin-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)-6-[(2R,5S,6R)-4-(dimethylamino)-3,5-dihydroxy-6-methyloxan-2-yl]oxy-16-ethyl-4-hydroxy-7-[2-[4-(4-hydroxybutyl)triazol-1-yl]ethyl]-15-[[(2R)-6-hydroxy-3,5-dimethoxy-7-methyl-2,3,4,7-tetrahydrooxepin-2-yl]oxymethyl]-5,9,13-trimethyl-1-oxacyclohexadeca-11,13-diene-2,10-dione
• PubChem CID: 126684125
• Molecular Formula: C46H76N4O14
• Molecular Weight: 909.13 g/mol
• Exact Mass: 908.54
• 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-7-[2-[4-(4-hydroxybutyl)triazol-1-yl]ethyl]-15-[[(2R)-6-hydroxy-3,5-dimethoxy-7-methyl-2,3,4,7-tetrahydrooxepin-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(N(C)C)C2O)[C@@H](CCn2cc(CCCCO)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/C46H76N4O14/c1-11-36-32(25-60-45-38(59-10)23-37(58-9)41(55)29(5)61-45)20-26(2)15-16-34(52)27(3)21-31(17-18-50-24-33(47-48-50)14-12-13-19-51)44(28(4)35(53)22-39(54)63-36)64-46-43(57)40(49(7)8)42(56)30(6)62-46/h15-16,20,24,27-32,35-36,38,40,42-46,51,53,55-57H,11-14,17-19,21-23,25H2,1-10H3/b16-15+,26-20+/t27-,28+,29?,30-,31+,32-,35-,36-,38?,40?,42-,43?,44-,45-,46+/m1/s1
• InChIKey: JDHSBFTWBVLSKE-VVJVYBRJSA-N
• XLogP: 3.40
• TPSA: 233.85 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 18
• Rotatable Bonds: 16
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	909.13
LogP ≤ 5	3.40
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

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

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-7-[2-[4-(4-hydroxybutyl)triazol-1-yl]ethyl]-15-[[(2R)-6-hydroxy-3,5-dimethoxy-7-methyl-2,3,4,7-tetrahydrooxepin-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)-6-[(2R,5S,6R)-4-(dimethylamino)-3,5-dihydroxy-6-methyloxan-2-yl]oxy-16-ethyl-4-hydroxy-7-[2-[4-(4-hydroxybutyl)triazol-1-yl]ethyl]-15-[[(2R)-6-hydroxy-3,5-dimethoxy-7-methyl-2,3,4,7-tetrahydrooxepin-2-yl]oxymethyl]-5,9,13-trimethyl-1-oxacyclohexadeca-11,13-diene-2,10-dione (CID 126684125) 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-7-[2-[4-(4-hydroxybutyl)triazol-1-yl]ethyl]-15-[[(2R)-6-hydroxy-3,5-dimethoxy-7-methyl-2,3,4,7-tetrahydrooxepin-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)-6-[(2R,5S,6R)-4-(dimethylamino)-3,5-dihydroxy-6-methyloxan-2-yl]oxy-16-ethyl-4-hydroxy-7-[2-[4-(4-hydroxybutyl)triazol-1-yl]ethyl]-15-[[(2R)-6-hydroxy-3,5-dimethoxy-7-methyl-2,3,4,7-tetrahydrooxepin-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)-6-[(2R,5S,6R)-4-(dimethylamino)-3,5-dihydroxy-6-methyloxan-2-yl]oxy-16-ethyl-4-hydroxy-7-[2-[4-(4-hydroxybutyl)triazol-1-yl]ethyl]-15-[[(2R)-6-hydroxy-3,5-dimethoxy-7-methyl-2,3,4,7-tetrahydrooxepin-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(N(C)C)C2O)[C@@H](CCn2cc(CCCCO)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-7-[2-[4-(4-hydroxybutyl)triazol-1-yl]ethyl]-15-[[(2R)-6-hydroxy-3,5-dimethoxy-7-methyl-2,3,4,7-tetrahydrooxepin-2-yl]oxymethyl]-5,9,13-trimethyl-1-oxacyclohexadeca-11,13-diene-2,10-dione?

The InChIKey is JDHSBFTWBVLSKE-VVJVYBRJSA-N. The full InChI is InChI=1S/C46H76N4O14/c1-11-36-32(25-60-45-38(59-10)23-37(58-9)41(55)29(5)61-45)20-26(2)15-16-34(52)27(3)21-31(17-18-50-24-33(47-48-50)14-12-13-19-51)44(28(4)35(53)22-39(54)63-36)64-46-43(57)40(49(7)8)42(56)30(6)62-46/h15-16,20,24,27-32,35-36,38,40,42-46,51,53,55-57H,11-14,17-19,21-23,25H2,1-10H3/b16-15+,26-20+/t27-,28+,29?,30-,31+,32-,35-,36-,38?,40?,42-,43?,44-,45-,46+/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-7-[2-[4-(4-hydroxybutyl)triazol-1-yl]ethyl]-15-[[(2R)-6-hydroxy-3,5-dimethoxy-7-methyl-2,3,4,7-tetrahydrooxepin-2-yl]oxymethyl]-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-7-[2-[4-(4-hydroxybutyl)triazol-1-yl]ethyl]-15-[[(2R)-6-hydroxy-3,5-dimethoxy-7-methyl-2,3,4,7-tetrahydrooxepin-2-yl]oxymethyl]-5,9,13-trimethyl-1-oxacyclohexadeca-11,13-diene-2,10-dione has a molecular weight of 909.13 g/mol, XLogP of 3.40, 16 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-7-[2-[4-(4-hydroxybutyl)triazol-1-yl]ethyl]-15-[[(2R)-6-hydroxy-3,5-dimethoxy-7-methyl-2,3,4,7-tetrahydrooxepin-2-yl]oxymethyl]-5,9,13-trimethyl-1-oxacyclohexadeca-11,13-diene-2,10-dione is sourced from PubChem (CID 126684125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).