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

C44H73NO17 — CID 163033697

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

2-[(4R,5R,6S,7R,9S,11Z,13E,15R,16R)-6-[(2S,3S,4R,5S,6R)-5-[(2R,4S,5S,6R)-4,5-dihydroxy-4,6-dimethyloxan-2-yl]oxy-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-16-ethyl-4-hydroxy-5,9,13-trimethyl-2,10-dioxo-15-[[(2S,3S,4R,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]-1-oxacyclohexadeca-11,13-dien-7-yl]acetaldehyde (PubChem CID 163033697) has the molecular formula C44H73NO17 and a molecular weight of 888.06 g/mol. Its IUPAC name is 2-[(4R,5R,6S,7R,9S,11Z,13E,15R,16R)-6-[(2S,3S,4R,5S,6R)-5-[(2R,4S,5S,6R)-4,5-dihydroxy-4,6-dimethyloxan-2-yl]oxy-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-16-ethyl-4-hydroxy-5,9,13-trimethyl-2,10-dioxo-15-[[(2S,3S,4R,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]-1-oxacyclohexadeca-11,13-dien-7-yl]acetaldehyde.

Molecular Properties

• Compound Name: 2-[(4R,5R,6S,7R,9S,11Z,13E,15R,16R)-6-[(2S,3S,4R,5S,6R)-5-[(2R,4S,5S,6R)-4,5-dihydroxy-4,6-dimethyloxan-2-yl]oxy-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-16-ethyl-4-hydroxy-5,9,13-trimethyl-2,10-dioxo-15-[[(2S,3S,4R,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]-1-oxacyclohexadeca-11,13-dien-7-yl]acetaldehyde
• PubChem CID: 163033697
• Molecular Formula: C44H73NO17
• Molecular Weight: 888.06 g/mol
• Exact Mass: 887.49
• IUPAC Name: 2-[(4R,5R,6S,7R,9S,11Z,13E,15R,16R)-6-[(2S,3S,4R,5S,6R)-5-[(2R,4S,5S,6R)-4,5-dihydroxy-4,6-dimethyloxan-2-yl]oxy-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-16-ethyl-4-hydroxy-5,9,13-trimethyl-2,10-dioxo-15-[[(2S,3S,4R,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]-1-oxacyclohexadeca-11,13-dien-7-yl]acetaldehyde
• 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]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](O)[C@@H]1O
• InChI: InChI=1S/C44H73NO17/c1-11-31-28(20-56-42-38(53)37(52)35(50)24(5)58-42)16-21(2)12-13-29(47)22(3)17-27(14-15-46)39(23(4)30(48)18-32(49)60-31)62-43-36(51)34(45(9)10)40(25(6)59-43)61-33-19-44(8,55)41(54)26(7)57-33/h12-13,15-16,22-28,30-31,33-43,48,50-55H,11,14,17-20H2,1-10H3/b13-12-,21-16+/t22-,23+,24+,25+,26+,27-,28+,30+,31+,33+,34+,35+,36-,37+,38-,39+,40+,41-,42-,43+,44-/m0/s1
• InChIKey: ALZAOGATQMXJKX-DNZXGBGVSA-N
• XLogP: 0.53
• TPSA: 260.67 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 18
• Rotatable Bonds: 11
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	888.06
LogP ≤ 5	0.53
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 2-[(4R,5R,6S,7R,9S,11Z,13E,15R,16R)-6-[(2S,3S,4R,5S,6R)-5-[(2R,4S,5S,6R)-4,5-dihydroxy-4,6-dimethyloxan-2-yl]oxy-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-16-ethyl-4-hydroxy-5,9,13-trimethyl-2,10-dioxo-15-[[(2S,3S,4R,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]-1-oxacyclohexadeca-11,13-dien-7-yl]acetaldehyde (CID 163033697) is 2-[(4R,5R,6S,7R,9S,11Z,13E,15R,16R)-6-[(2S,3S,4R,5S,6R)-5-[(2R,4S,5S,6R)-4,5-dihydroxy-4,6-dimethyloxan-2-yl]oxy-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-16-ethyl-4-hydroxy-5,9,13-trimethyl-2,10-dioxo-15-[[(2S,3S,4R,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]-1-oxacyclohexadeca-11,13-dien-7-yl]acetaldehyde.

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

The canonical SMILES for 2-[(4R,5R,6S,7R,9S,11Z,13E,15R,16R)-6-[(2S,3S,4R,5S,6R)-5-[(2R,4S,5S,6R)-4,5-dihydroxy-4,6-dimethyloxan-2-yl]oxy-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-16-ethyl-4-hydroxy-5,9,13-trimethyl-2,10-dioxo-15-[[(2S,3S,4R,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]-1-oxacyclohexadeca-11,13-dien-7-yl]acetaldehyde 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]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](O)[C@@H]1O.

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

The InChIKey is ALZAOGATQMXJKX-DNZXGBGVSA-N. The full InChI is InChI=1S/C44H73NO17/c1-11-31-28(20-56-42-38(53)37(52)35(50)24(5)58-42)16-21(2)12-13-29(47)22(3)17-27(14-15-46)39(23(4)30(48)18-32(49)60-31)62-43-36(51)34(45(9)10)40(25(6)59-43)61-33-19-44(8,55)41(54)26(7)57-33/h12-13,15-16,22-28,30-31,33-43,48,50-55H,11,14,17-20H2,1-10H3/b13-12-,21-16+/t22-,23+,24+,25+,26+,27-,28+,30+,31+,33+,34+,35+,36-,37+,38-,39+,40+,41-,42-,43+,44-/m0/s1.

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

2-[(4R,5R,6S,7R,9S,11Z,13E,15R,16R)-6-[(2S,3S,4R,5S,6R)-5-[(2R,4S,5S,6R)-4,5-dihydroxy-4,6-dimethyloxan-2-yl]oxy-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-16-ethyl-4-hydroxy-5,9,13-trimethyl-2,10-dioxo-15-[[(2S,3S,4R,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]-1-oxacyclohexadeca-11,13-dien-7-yl]acetaldehyde has a molecular weight of 888.06 g/mol, XLogP of 0.53, 11 rotatable bonds, 7 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(4R,5R,6S,7R,9S,11Z,13E,15R,16R)-6-[(2S,3S,4R,5S,6R)-5-[(2R,4S,5S,6R)-4,5-dihydroxy-4,6-dimethyloxan-2-yl]oxy-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-16-ethyl-4-hydroxy-5,9,13-trimethyl-2,10-dioxo-15-[[(2S,3S,4R,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]-1-oxacyclohexadeca-11,13-dien-7-yl]acetaldehyde is sourced from PubChem (CID 163033697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).