[(2R,3R,4R,5R,6R)-6-[[(2R,3R,9R,11R,12S,13S,14R)-12-[(2S,3R,4R,5S,6R)-5-[(2S,4R,5S,6S)-5-acetyloxy-4-hydroxy-4,6-dimethyloxan-2-yl]oxy-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-14-hydroxy-9,13-dimethyl-8,16-dioxo-11-(2-oxoethyl)-1-oxacyclohexadeca-4,6-dien-3-yl]methoxy]-4,5-dimethoxy-2-methyloxan-3-yl] 3-methylbutanoate

C52H85NO19 — CID 127243298

About [(2R,3R,4R,5R,6R)-6-[[(2R,3R,9R,11R,12S,13S,14R)-12-[(2S,3R,4R,5S,6R)-5-[(2S,4R,5S,6S)-5-acetyloxy-4-hydroxy-4,6-dimethyloxan-2-yl]oxy-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-14-hydroxy-9,13-dimethyl-8,16-dioxo-11-(2-oxoethyl)-1-oxacyclohexadeca-4,6-dien-3-yl]methoxy]-4,5-dimethoxy-2-methyloxan-3-yl] 3-methylbutanoate

[(2R,3R,4R,5R,6R)-6-[[(2R,3R,9R,11R,12S,13S,14R)-12-[(2S,3R,4R,5S,6R)-5-[(2S,4R,5S,6S)-5-acetyloxy-4-hydroxy-4,6-dimethyloxan-2-yl]oxy-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-14-hydroxy-9,13-dimethyl-8,16-dioxo-11-(2-oxoethyl)-1-oxacyclohexadeca-4,6-dien-3-yl]methoxy]-4,5-dimethoxy-2-methyloxan-3-yl] 3-methylbutanoate (PubChem CID 127243298) has the molecular formula C52H85NO19 and a molecular weight of 1028.24 g/mol. Its IUPAC name is [(2R,3R,4R,5R,6R)-6-[[(2R,3R,9R,11R,12S,13S,14R)-12-[(2S,3R,4R,5S,6R)-5-[(2S,4R,5S,6S)-5-acetyloxy-4-hydroxy-4,6-dimethyloxan-2-yl]oxy-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-14-hydroxy-9,13-dimethyl-8,16-dioxo-11-(2-oxoethyl)-1-oxacyclohexadeca-4,6-dien-3-yl]methoxy]-4,5-dimethoxy-2-methyloxan-3-yl] 3-methylbutanoate.

Molecular Properties

• Compound Name: [(2R,3R,4R,5R,6R)-6-[[(2R,3R,9R,11R,12S,13S,14R)-12-[(2S,3R,4R,5S,6R)-5-[(2S,4R,5S,6S)-5-acetyloxy-4-hydroxy-4,6-dimethyloxan-2-yl]oxy-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-14-hydroxy-9,13-dimethyl-8,16-dioxo-11-(2-oxoethyl)-1-oxacyclohexadeca-4,6-dien-3-yl]methoxy]-4,5-dimethoxy-2-methyloxan-3-yl] 3-methylbutanoate
• PubChem CID: 127243298
• Molecular Formula: C52H85NO19
• Molecular Weight: 1028.24 g/mol
• Exact Mass: 1027.57
• IUPAC Name: [(2R,3R,4R,5R,6R)-6-[[(2R,3R,9R,11R,12S,13S,14R)-12-[(2S,3R,4R,5S,6R)-5-[(2S,4R,5S,6S)-5-acetyloxy-4-hydroxy-4,6-dimethyloxan-2-yl]oxy-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-14-hydroxy-9,13-dimethyl-8,16-dioxo-11-(2-oxoethyl)-1-oxacyclohexadeca-4,6-dien-3-yl]methoxy]-4,5-dimethoxy-2-methyloxan-3-yl] 3-methylbutanoate
• 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](OC(C)=O)[C@H](C)O3)[C@H](N(C)C)C2O)[C@@H](CC=O)C[C@@H](C)C(=O)C=CC=C[C@@H]1CO[C@@H]1O[C@H](C)[C@@H](OC(=O)CC(C)C)[C@@H](OC)[C@H]1OC
• InChI: InChI=1S/C52H85NO19/c1-15-38-35(26-64-51-48(63-14)47(62-13)46(31(7)67-51)70-39(58)22-27(2)3)18-16-17-19-36(56)28(4)23-34(20-21-54)44(29(5)37(57)24-40(59)69-38)72-50-43(60)42(53(11)12)45(30(6)66-50)71-41-25-52(10,61)49(32(8)65-41)68-33(9)55/h16-19,21,27-32,34-35,37-38,41-51,57,60-61H,15,20,22-26H2,1-14H3/t28-,29+,30-,31-,32+,34+,35-,37-,38-,41+,42-,43?,44-,45-,46-,47-,48-,49+,50-,51-,52-/m1/s1
• InChIKey: JUDSVWSIUNVTEH-SAVMECBOSA-N
• XLogP: 3.61
• TPSA: 250.81 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 20
• Rotatable Bonds: 17
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1028.24
LogP ≤ 5	3.61
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4R,5R,6R)-6-[[(2R,3R,9R,11R,12S,13S,14R)-12-[(2S,3R,4R,5S,6R)-5-[(2S,4R,5S,6S)-5-acetyloxy-4-hydroxy-4,6-dimethyloxan-2-yl]oxy-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-14-hydroxy-9,13-dimethyl-8,16-dioxo-11-(2-oxoethyl)-1-oxacyclohexadeca-4,6-dien-3-yl]methoxy]-4,5-dimethoxy-2-methyloxan-3-yl] 3-methylbutanoate?

The IUPAC name of [(2R,3R,4R,5R,6R)-6-[[(2R,3R,9R,11R,12S,13S,14R)-12-[(2S,3R,4R,5S,6R)-5-[(2S,4R,5S,6S)-5-acetyloxy-4-hydroxy-4,6-dimethyloxan-2-yl]oxy-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-14-hydroxy-9,13-dimethyl-8,16-dioxo-11-(2-oxoethyl)-1-oxacyclohexadeca-4,6-dien-3-yl]methoxy]-4,5-dimethoxy-2-methyloxan-3-yl] 3-methylbutanoate (CID 127243298) is [(2R,3R,4R,5R,6R)-6-[[(2R,3R,9R,11R,12S,13S,14R)-12-[(2S,3R,4R,5S,6R)-5-[(2S,4R,5S,6S)-5-acetyloxy-4-hydroxy-4,6-dimethyloxan-2-yl]oxy-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-14-hydroxy-9,13-dimethyl-8,16-dioxo-11-(2-oxoethyl)-1-oxacyclohexadeca-4,6-dien-3-yl]methoxy]-4,5-dimethoxy-2-methyloxan-3-yl] 3-methylbutanoate.

What is the SMILES notation for [(2R,3R,4R,5R,6R)-6-[[(2R,3R,9R,11R,12S,13S,14R)-12-[(2S,3R,4R,5S,6R)-5-[(2S,4R,5S,6S)-5-acetyloxy-4-hydroxy-4,6-dimethyloxan-2-yl]oxy-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-14-hydroxy-9,13-dimethyl-8,16-dioxo-11-(2-oxoethyl)-1-oxacyclohexadeca-4,6-dien-3-yl]methoxy]-4,5-dimethoxy-2-methyloxan-3-yl] 3-methylbutanoate?

The canonical SMILES for [(2R,3R,4R,5R,6R)-6-[[(2R,3R,9R,11R,12S,13S,14R)-12-[(2S,3R,4R,5S,6R)-5-[(2S,4R,5S,6S)-5-acetyloxy-4-hydroxy-4,6-dimethyloxan-2-yl]oxy-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-14-hydroxy-9,13-dimethyl-8,16-dioxo-11-(2-oxoethyl)-1-oxacyclohexadeca-4,6-dien-3-yl]methoxy]-4,5-dimethoxy-2-methyloxan-3-yl] 3-methylbutanoate 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](OC(C)=O)[C@H](C)O3)[C@H](N(C)C)C2O)[C@@H](CC=O)C[C@@H](C)C(=O)C=CC=C[C@@H]1CO[C@@H]1O[C@H](C)[C@@H](OC(=O)CC(C)C)[C@@H](OC)[C@H]1OC.

What is the InChIKey of [(2R,3R,4R,5R,6R)-6-[[(2R,3R,9R,11R,12S,13S,14R)-12-[(2S,3R,4R,5S,6R)-5-[(2S,4R,5S,6S)-5-acetyloxy-4-hydroxy-4,6-dimethyloxan-2-yl]oxy-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-14-hydroxy-9,13-dimethyl-8,16-dioxo-11-(2-oxoethyl)-1-oxacyclohexadeca-4,6-dien-3-yl]methoxy]-4,5-dimethoxy-2-methyloxan-3-yl] 3-methylbutanoate?

The InChIKey is JUDSVWSIUNVTEH-SAVMECBOSA-N. The full InChI is InChI=1S/C52H85NO19/c1-15-38-35(26-64-51-48(63-14)47(62-13)46(31(7)67-51)70-39(58)22-27(2)3)18-16-17-19-36(56)28(4)23-34(20-21-54)44(29(5)37(57)24-40(59)69-38)72-50-43(60)42(53(11)12)45(30(6)66-50)71-41-25-52(10,61)49(32(8)65-41)68-33(9)55/h16-19,21,27-32,34-35,37-38,41-51,57,60-61H,15,20,22-26H2,1-14H3/t28-,29+,30-,31-,32+,34+,35-,37-,38-,41+,42-,43?,44-,45-,46-,47-,48-,49+,50-,51-,52-/m1/s1.

What are the key properties of [(2R,3R,4R,5R,6R)-6-[[(2R,3R,9R,11R,12S,13S,14R)-12-[(2S,3R,4R,5S,6R)-5-[(2S,4R,5S,6S)-5-acetyloxy-4-hydroxy-4,6-dimethyloxan-2-yl]oxy-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-14-hydroxy-9,13-dimethyl-8,16-dioxo-11-(2-oxoethyl)-1-oxacyclohexadeca-4,6-dien-3-yl]methoxy]-4,5-dimethoxy-2-methyloxan-3-yl] 3-methylbutanoate?

[(2R,3R,4R,5R,6R)-6-[[(2R,3R,9R,11R,12S,13S,14R)-12-[(2S,3R,4R,5S,6R)-5-[(2S,4R,5S,6S)-5-acetyloxy-4-hydroxy-4,6-dimethyloxan-2-yl]oxy-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-14-hydroxy-9,13-dimethyl-8,16-dioxo-11-(2-oxoethyl)-1-oxacyclohexadeca-4,6-dien-3-yl]methoxy]-4,5-dimethoxy-2-methyloxan-3-yl] 3-methylbutanoate has a molecular weight of 1028.24 g/mol, XLogP of 3.61, 17 rotatable bonds, 3 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3R,4R,5R,6R)-6-[[(2R,3R,9R,11R,12S,13S,14R)-12-[(2S,3R,4R,5S,6R)-5-[(2S,4R,5S,6S)-5-acetyloxy-4-hydroxy-4,6-dimethyloxan-2-yl]oxy-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-14-hydroxy-9,13-dimethyl-8,16-dioxo-11-(2-oxoethyl)-1-oxacyclohexadeca-4,6-dien-3-yl]methoxy]-4,5-dimethoxy-2-methyloxan-3-yl] 3-methylbutanoate is sourced from PubChem (CID 127243298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).