(4R,5S,6S,7R,9R,11E,13E,15R,16R)-7-[2-[4-(3-aminophenyl)triazol-1-yl]ethyl]-6-[[(1S,3R,6S)-5-(dimethylamino)-4-hydroxy-2,7-dioxabicyclo[4.1.0]heptan-3-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

C46H69N5O13 — CID 130456171

About (4R,5S,6S,7R,9R,11E,13E,15R,16R)-7-[2-[4-(3-aminophenyl)triazol-1-yl]ethyl]-6-[[(1S,3R,6S)-5-(dimethylamino)-4-hydroxy-2,7-dioxabicyclo[4.1.0]heptan-3-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

(4R,5S,6S,7R,9R,11E,13E,15R,16R)-7-[2-[4-(3-aminophenyl)triazol-1-yl]ethyl]-6-[[(1S,3R,6S)-5-(dimethylamino)-4-hydroxy-2,7-dioxabicyclo[4.1.0]heptan-3-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 (PubChem CID 130456171) has the molecular formula C46H69N5O13 and a molecular weight of 900.08 g/mol. Its IUPAC name is (4R,5S,6S,7R,9R,11E,13E,15R,16R)-7-[2-[4-(3-aminophenyl)triazol-1-yl]ethyl]-6-[[(1S,3R,6S)-5-(dimethylamino)-4-hydroxy-2,7-dioxabicyclo[4.1.0]heptan-3-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.

Molecular Properties

• Compound Name: (4R,5S,6S,7R,9R,11E,13E,15R,16R)-7-[2-[4-(3-aminophenyl)triazol-1-yl]ethyl]-6-[[(1S,3R,6S)-5-(dimethylamino)-4-hydroxy-2,7-dioxabicyclo[4.1.0]heptan-3-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
• PubChem CID: 130456171
• Molecular Formula: C46H69N5O13
• Molecular Weight: 900.08 g/mol
• Exact Mass: 899.49
• IUPAC Name: (4R,5S,6S,7R,9R,11E,13E,15R,16R)-7-[2-[4-(3-aminophenyl)triazol-1-yl]ethyl]-6-[[(1S,3R,6S)-5-(dimethylamino)-4-hydroxy-2,7-dioxabicyclo[4.1.0]heptan-3-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
• SMILES: CC[C@H]1OC(=O)C[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@@H]3O[C@H]3C(N(C)C)C2O)[C@@H](CCn2cc(-c3cccc(N)c3)nn2)C[C@@H](C)C(=O)/C=C/C(C)=C/[C@@H]1CO[C@@H]1OC(C)[C@@H](O)[C@H](OC)C1OC
• InChI: InChI=1S/C46H69N5O13/c1-10-35-30(23-59-45-43(58-9)42(57-8)38(55)27(5)60-45)18-24(2)14-15-33(52)25(3)19-29(16-17-51-22-32(48-49-51)28-12-11-13-31(47)20-28)40(26(4)34(53)21-36(54)61-35)62-44-39(56)37(50(6)7)41-46(63-41)64-44/h11-15,18,20,22,25-27,29-30,34-35,37-46,53,55-56H,10,16-17,19,21,23,47H2,1-9H3/b15-14+,24-18+/t25-,26+,27?,29+,30-,34-,35-,37?,38-,39?,40-,41+,42+,43?,44-,45-,46+/m1/s1
• InChIKey: FWTGGIFBJJIYGS-PJEGEASGSA-N
• XLogP: 2.88
• TPSA: 231.94 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 18
• Rotatable Bonds: 13
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	900.08
LogP ≤ 5	2.88
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (4R,5S,6S,7R,9R,11E,13E,15R,16R)-7-[2-[4-(3-aminophenyl)triazol-1-yl]ethyl]-6-[[(1S,3R,6S)-5-(dimethylamino)-4-hydroxy-2,7-dioxabicyclo[4.1.0]heptan-3-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?

The IUPAC name of (4R,5S,6S,7R,9R,11E,13E,15R,16R)-7-[2-[4-(3-aminophenyl)triazol-1-yl]ethyl]-6-[[(1S,3R,6S)-5-(dimethylamino)-4-hydroxy-2,7-dioxabicyclo[4.1.0]heptan-3-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 130456171) is (4R,5S,6S,7R,9R,11E,13E,15R,16R)-7-[2-[4-(3-aminophenyl)triazol-1-yl]ethyl]-6-[[(1S,3R,6S)-5-(dimethylamino)-4-hydroxy-2,7-dioxabicyclo[4.1.0]heptan-3-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.

What is the SMILES notation for (4R,5S,6S,7R,9R,11E,13E,15R,16R)-7-[2-[4-(3-aminophenyl)triazol-1-yl]ethyl]-6-[[(1S,3R,6S)-5-(dimethylamino)-4-hydroxy-2,7-dioxabicyclo[4.1.0]heptan-3-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?

The canonical SMILES for (4R,5S,6S,7R,9R,11E,13E,15R,16R)-7-[2-[4-(3-aminophenyl)triazol-1-yl]ethyl]-6-[[(1S,3R,6S)-5-(dimethylamino)-4-hydroxy-2,7-dioxabicyclo[4.1.0]heptan-3-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 is CC[C@H]1OC(=O)C[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@@H]3O[C@H]3C(N(C)C)C2O)[C@@H](CCn2cc(-c3cccc(N)c3)nn2)C[C@@H](C)C(=O)/C=C/C(C)=C/[C@@H]1CO[C@@H]1OC(C)[C@@H](O)[C@H](OC)C1OC.

What is the InChIKey of (4R,5S,6S,7R,9R,11E,13E,15R,16R)-7-[2-[4-(3-aminophenyl)triazol-1-yl]ethyl]-6-[[(1S,3R,6S)-5-(dimethylamino)-4-hydroxy-2,7-dioxabicyclo[4.1.0]heptan-3-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?

The InChIKey is FWTGGIFBJJIYGS-PJEGEASGSA-N. The full InChI is InChI=1S/C46H69N5O13/c1-10-35-30(23-59-45-43(58-9)42(57-8)38(55)27(5)60-45)18-24(2)14-15-33(52)25(3)19-29(16-17-51-22-32(48-49-51)28-12-11-13-31(47)20-28)40(26(4)34(53)21-36(54)61-35)62-44-39(56)37(50(6)7)41-46(63-41)64-44/h11-15,18,20,22,25-27,29-30,34-35,37-46,53,55-56H,10,16-17,19,21,23,47H2,1-9H3/b15-14+,24-18+/t25-,26+,27?,29+,30-,34-,35-,37?,38-,39?,40-,41+,42+,43?,44-,45-,46+/m1/s1.

What are the key properties of (4R,5S,6S,7R,9R,11E,13E,15R,16R)-7-[2-[4-(3-aminophenyl)triazol-1-yl]ethyl]-6-[[(1S,3R,6S)-5-(dimethylamino)-4-hydroxy-2,7-dioxabicyclo[4.1.0]heptan-3-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?

(4R,5S,6S,7R,9R,11E,13E,15R,16R)-7-[2-[4-(3-aminophenyl)triazol-1-yl]ethyl]-6-[[(1S,3R,6S)-5-(dimethylamino)-4-hydroxy-2,7-dioxabicyclo[4.1.0]heptan-3-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 has a molecular weight of 900.08 g/mol, XLogP of 2.88, 13 rotatable bonds, 4 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)-7-[2-[4-(3-aminophenyl)triazol-1-yl]ethyl]-6-[[(1S,3R,6S)-5-(dimethylamino)-4-hydroxy-2,7-dioxabicyclo[4.1.0]heptan-3-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 is sourced from PubChem (CID 130456171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).