[(4S,5R,6S,7S,9R,11Z,13E,15S,16S)-6-[(2S,3R,4R,5S,6R)-5-[(2R,4R,5S,6S)-4,5-dihydroxy-4,6-dimethyloxan-2-yl]oxy-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-16-ethyl-15-[[(2R,3R,4S,5R,6R)-5-hydroxy-3,4-dimethoxy-6-methyloxan-2-yl]oxymethyl]-5,9,13-trimethyl-2,10-dioxo-7-(2-oxoethyl)-1-oxacyclohexadeca-11,13-dien-4-yl] acetate

C₄₈H₇₉NO₁₈ — CID 162973788

About [(4S,5R,6S,7S,9R,11Z,13E,15S,16S)-6-[(2S,3R,4R,5S,6R)-5-[(2R,4R,5S,6S)-4,5-dihydroxy-4,6-dimethyloxan-2-yl]oxy-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-16-ethyl-15-[[(2R,3R,4S,5R,6R)-5-hydroxy-3,4-dimethoxy-6-methyloxan-2-yl]oxymethyl]-5,9,13-trimethyl-2,10-dioxo-7-(2-oxoethyl)-1-oxacyclohexadeca-11,13-dien-4-yl] acetate

[(4S,5R,6S,7S,9R,11Z,13E,15S,16S)-6-[(2S,3R,4R,5S,6R)-5-[(2R,4R,5S,6S)-4,5-dihydroxy-4,6-dimethyloxan-2-yl]oxy-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-16-ethyl-15-[[(2R,3R,4S,5R,6R)-5-hydroxy-3,4-dimethoxy-6-methyloxan-2-yl]oxymethyl]-5,9,13-trimethyl-2,10-dioxo-7-(2-oxoethyl)-1-oxacyclohexadeca-11,13-dien-4-yl] acetate (PubChem CID 162973788) has the molecular formula C₄₈H₇₉NO₁₈ and a molecular weight of 958.15 g/mol. Its IUPAC name is [(4S,5R,6S,7S,9R,11Z,13E,15S,16S)-6-[(2S,3R,4R,5S,6R)-5-[(2R,4R,5S,6S)-4,5-dihydroxy-4,6-dimethyloxan-2-yl]oxy-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-16-ethyl-15-[[(2R,3R,4S,5R,6R)-5-hydroxy-3,4-dimethoxy-6-methyloxan-2-yl]oxymethyl]-5,9,13-trimethyl-2,10-dioxo-7-(2-oxoethyl)-1-oxacyclohexadeca-11,13-dien-4-yl] acetate.

Molecular Properties

• Compound Name: [(4S,5R,6S,7S,9R,11Z,13E,15S,16S)-6-[(2S,3R,4R,5S,6R)-5-[(2R,4R,5S,6S)-4,5-dihydroxy-4,6-dimethyloxan-2-yl]oxy-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-16-ethyl-15-[[(2R,3R,4S,5R,6R)-5-hydroxy-3,4-dimethoxy-6-methyloxan-2-yl]oxymethyl]-5,9,13-trimethyl-2,10-dioxo-7-(2-oxoethyl)-1-oxacyclohexadeca-11,13-dien-4-yl] acetate
• PubChem CID: 162973788
• Molecular Formula: C₄₈H₇₉NO₁₈
• Molecular Weight: 958.15 g/mol
• Exact Mass: 957.53
• IUPAC Name: [(4S,5R,6S,7S,9R,11Z,13E,15S,16S)-6-[(2S,3R,4R,5S,6R)-5-[(2R,4R,5S,6S)-4,5-dihydroxy-4,6-dimethyloxan-2-yl]oxy-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-16-ethyl-15-[[(2R,3R,4S,5R,6R)-5-hydroxy-3,4-dimethoxy-6-methyloxan-2-yl]oxymethyl]-5,9,13-trimethyl-2,10-dioxo-7-(2-oxoethyl)-1-oxacyclohexadeca-11,13-dien-4-yl] acetate
• SMILES: CC[C@@H]1OC(=O)C[C@H](OC(C)=O)[C@@H](C)[C@@H](O[C@H]2O[C@H](C)[C@@H](O[C@@H]3C[C@@](C)(O)[C@@H](O)[C@H](C)O3)[C@H](N(C)C)[C@H]2O)[C@H](CC=O)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/C48H79NO18/c1-14-34-32(23-60-47-44(59-13)43(58-12)39(54)27(5)62-47)19-24(2)15-16-33(52)25(3)20-31(17-18-50)41(26(4)35(64-30(8)51)21-36(53)65-34)67-46-40(55)38(49(10)11)42(28(6)63-46)66-37-22-48(9,57)45(56)29(7)61-37/h15-16,18-19,25-29,31-32,34-35,37-47,54-57H,14,17,20-23H2,1-13H3/b16-15-,24-19+/t25-,26-,27-,28-,29+,31-,32+,34+,35+,37-,38-,39-,40-,41-,42-,43+,44-,45+,46-,47-,48-/m1/s1
• InChIKey: SXJMWODQOMKONK-ZDVHDOACSA-N
• XLogP: 2.40
• TPSA: 244.74 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 19
• Rotatable Bonds: 14
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	958.15
LogP ≤ 5	2.40
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(4S,5R,6S,7S,9R,11Z,13E,15S,16S)-6-[(2S,3R,4R,5S,6R)-5-[(2R,4R,5S,6S)-4,5-dihydroxy-4,6-dimethyloxan-2-yl]oxy-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-16-ethyl-15-[[(2R,3R,4S,5R,6R)-5-hydroxy-3,4-dimethoxy-6-methyloxan-2-yl]oxymethyl]-5,9,13-trimethyl-2,10-dioxo-7-(2-oxoethyl)-1-oxacyclohexadeca-11,13-dien-4-yl] acetate?

The IUPAC name of [(4S,5R,6S,7S,9R,11Z,13E,15S,16S)-6-[(2S,3R,4R,5S,6R)-5-[(2R,4R,5S,6S)-4,5-dihydroxy-4,6-dimethyloxan-2-yl]oxy-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-16-ethyl-15-[[(2R,3R,4S,5R,6R)-5-hydroxy-3,4-dimethoxy-6-methyloxan-2-yl]oxymethyl]-5,9,13-trimethyl-2,10-dioxo-7-(2-oxoethyl)-1-oxacyclohexadeca-11,13-dien-4-yl] acetate (CID 162973788) is [(4S,5R,6S,7S,9R,11Z,13E,15S,16S)-6-[(2S,3R,4R,5S,6R)-5-[(2R,4R,5S,6S)-4,5-dihydroxy-4,6-dimethyloxan-2-yl]oxy-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-16-ethyl-15-[[(2R,3R,4S,5R,6R)-5-hydroxy-3,4-dimethoxy-6-methyloxan-2-yl]oxymethyl]-5,9,13-trimethyl-2,10-dioxo-7-(2-oxoethyl)-1-oxacyclohexadeca-11,13-dien-4-yl] acetate.

What is the SMILES notation for [(4S,5R,6S,7S,9R,11Z,13E,15S,16S)-6-[(2S,3R,4R,5S,6R)-5-[(2R,4R,5S,6S)-4,5-dihydroxy-4,6-dimethyloxan-2-yl]oxy-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-16-ethyl-15-[[(2R,3R,4S,5R,6R)-5-hydroxy-3,4-dimethoxy-6-methyloxan-2-yl]oxymethyl]-5,9,13-trimethyl-2,10-dioxo-7-(2-oxoethyl)-1-oxacyclohexadeca-11,13-dien-4-yl] acetate?

The canonical SMILES for [(4S,5R,6S,7S,9R,11Z,13E,15S,16S)-6-[(2S,3R,4R,5S,6R)-5-[(2R,4R,5S,6S)-4,5-dihydroxy-4,6-dimethyloxan-2-yl]oxy-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-16-ethyl-15-[[(2R,3R,4S,5R,6R)-5-hydroxy-3,4-dimethoxy-6-methyloxan-2-yl]oxymethyl]-5,9,13-trimethyl-2,10-dioxo-7-(2-oxoethyl)-1-oxacyclohexadeca-11,13-dien-4-yl] acetate is CC[C@@H]1OC(=O)C[C@H](OC(C)=O)[C@@H](C)[C@@H](O[C@H]2O[C@H](C)[C@@H](O[C@@H]3C[C@@](C)(O)[C@@H](O)[C@H](C)O3)[C@H](N(C)C)[C@H]2O)[C@H](CC=O)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 [(4S,5R,6S,7S,9R,11Z,13E,15S,16S)-6-[(2S,3R,4R,5S,6R)-5-[(2R,4R,5S,6S)-4,5-dihydroxy-4,6-dimethyloxan-2-yl]oxy-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-16-ethyl-15-[[(2R,3R,4S,5R,6R)-5-hydroxy-3,4-dimethoxy-6-methyloxan-2-yl]oxymethyl]-5,9,13-trimethyl-2,10-dioxo-7-(2-oxoethyl)-1-oxacyclohexadeca-11,13-dien-4-yl] acetate?

The InChIKey is SXJMWODQOMKONK-ZDVHDOACSA-N. The full InChI is InChI=1S/C48H79NO18/c1-14-34-32(23-60-47-44(59-13)43(58-12)39(54)27(5)62-47)19-24(2)15-16-33(52)25(3)20-31(17-18-50)41(26(4)35(64-30(8)51)21-36(53)65-34)67-46-40(55)38(49(10)11)42(28(6)63-46)66-37-22-48(9,57)45(56)29(7)61-37/h15-16,18-19,25-29,31-32,34-35,37-47,54-57H,14,17,20-23H2,1-13H3/b16-15-,24-19+/t25-,26-,27-,28-,29+,31-,32+,34+,35+,37-,38-,39-,40-,41-,42-,43+,44-,45+,46-,47-,48-/m1/s1.

What are the key properties of [(4S,5R,6S,7S,9R,11Z,13E,15S,16S)-6-[(2S,3R,4R,5S,6R)-5-[(2R,4R,5S,6S)-4,5-dihydroxy-4,6-dimethyloxan-2-yl]oxy-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-16-ethyl-15-[[(2R,3R,4S,5R,6R)-5-hydroxy-3,4-dimethoxy-6-methyloxan-2-yl]oxymethyl]-5,9,13-trimethyl-2,10-dioxo-7-(2-oxoethyl)-1-oxacyclohexadeca-11,13-dien-4-yl] acetate?

[(4S,5R,6S,7S,9R,11Z,13E,15S,16S)-6-[(2S,3R,4R,5S,6R)-5-[(2R,4R,5S,6S)-4,5-dihydroxy-4,6-dimethyloxan-2-yl]oxy-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-16-ethyl-15-[[(2R,3R,4S,5R,6R)-5-hydroxy-3,4-dimethoxy-6-methyloxan-2-yl]oxymethyl]-5,9,13-trimethyl-2,10-dioxo-7-(2-oxoethyl)-1-oxacyclohexadeca-11,13-dien-4-yl] acetate has a molecular weight of 958.15 g/mol, XLogP of 2.40, 14 rotatable bonds, 4 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for [(4S,5R,6S,7S,9R,11Z,13E,15S,16S)-6-[(2S,3R,4R,5S,6R)-5-[(2R,4R,5S,6S)-4,5-dihydroxy-4,6-dimethyloxan-2-yl]oxy-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-16-ethyl-15-[[(2R,3R,4S,5R,6R)-5-hydroxy-3,4-dimethoxy-6-methyloxan-2-yl]oxymethyl]-5,9,13-trimethyl-2,10-dioxo-7-(2-oxoethyl)-1-oxacyclohexadeca-11,13-dien-4-yl] acetate is sourced from PubChem (CID 162973788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 162973788 — identifiers, structure, computed properties (public domain)

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