[(2R,3S,4R,5R,7S,9R,11R,12S,13R)-7-acetyloxy-2-[(2S)-1-[(2R,3R,4R,5R,6R)-3,4-dimethoxy-5,6-dimethyloxan-2-yl]oxypropan-2-yl]-3,5,7,9,11,13-hexamethyl-6,14-dioxo-12-[(2S,5R,6S)-4,4,5,6-tetramethyloxan-2-yl]oxy-oxacyclotetradec-4-yl] 3-methylbutanoate

C47H82O13 — CID 118260776

About [(2R,3S,4R,5R,7S,9R,11R,12S,13R)-7-acetyloxy-2-[(2S)-1-[(2R,3R,4R,5R,6R)-3,4-dimethoxy-5,6-dimethyloxan-2-yl]oxypropan-2-yl]-3,5,7,9,11,13-hexamethyl-6,14-dioxo-12-[(2S,5R,6S)-4,4,5,6-tetramethyloxan-2-yl]oxy-oxacyclotetradec-4-yl] 3-methylbutanoate

[(2R,3S,4R,5R,7S,9R,11R,12S,13R)-7-acetyloxy-2-[(2S)-1-[(2R,3R,4R,5R,6R)-3,4-dimethoxy-5,6-dimethyloxan-2-yl]oxypropan-2-yl]-3,5,7,9,11,13-hexamethyl-6,14-dioxo-12-[(2S,5R,6S)-4,4,5,6-tetramethyloxan-2-yl]oxy-oxacyclotetradec-4-yl] 3-methylbutanoate (PubChem CID 118260776) has the molecular formula C47H82O13 and a molecular weight of 855.16 g/mol. Its IUPAC name is [(2R,3S,4R,5R,7S,9R,11R,12S,13R)-7-acetyloxy-2-[(2S)-1-[(2R,3R,4R,5R,6R)-3,4-dimethoxy-5,6-dimethyloxan-2-yl]oxypropan-2-yl]-3,5,7,9,11,13-hexamethyl-6,14-dioxo-12-[(2S,5R,6S)-4,4,5,6-tetramethyloxan-2-yl]oxy-oxacyclotetradec-4-yl] 3-methylbutanoate.

Molecular Properties

• Compound Name: [(2R,3S,4R,5R,7S,9R,11R,12S,13R)-7-acetyloxy-2-[(2S)-1-[(2R,3R,4R,5R,6R)-3,4-dimethoxy-5,6-dimethyloxan-2-yl]oxypropan-2-yl]-3,5,7,9,11,13-hexamethyl-6,14-dioxo-12-[(2S,5R,6S)-4,4,5,6-tetramethyloxan-2-yl]oxy-oxacyclotetradec-4-yl] 3-methylbutanoate
• PubChem CID: 118260776
• Molecular Formula: C47H82O13
• Molecular Weight: 855.16 g/mol
• Exact Mass: 854.58
• IUPAC Name: [(2R,3S,4R,5R,7S,9R,11R,12S,13R)-7-acetyloxy-2-[(2S)-1-[(2R,3R,4R,5R,6R)-3,4-dimethoxy-5,6-dimethyloxan-2-yl]oxypropan-2-yl]-3,5,7,9,11,13-hexamethyl-6,14-dioxo-12-[(2S,5R,6S)-4,4,5,6-tetramethyloxan-2-yl]oxy-oxacyclotetradec-4-yl] 3-methylbutanoate
• SMILES: CO[C@@H]1[C@H](C)[C@@H](C)O[C@@H](OC[C@H](C)[C@H]2OC(=O)[C@H](C)[C@@H](O[C@H]3CC(C)(C)[C@@H](C)[C@H](C)O3)[C@H](C)C[C@@H](C)C[C@](C)(OC(C)=O)C(=O)[C@H](C)[C@H](OC(=O)CC(C)C)[C@H]2C)[C@@H]1OC
• InChI: InChI=1S/C47H82O13/c1-24(2)19-36(49)57-40-29(7)39(27(5)23-54-45-42(53-18)41(52-17)28(6)33(11)56-45)59-44(51)31(9)38(58-37-22-46(14,15)32(10)34(12)55-37)26(4)20-25(3)21-47(16,60-35(13)48)43(50)30(40)8/h24-34,37-42,45H,19-23H2,1-18H3/t25-,26-,27+,28-,29+,30-,31-,32+,33-,34+,37+,38+,39-,40-,41-,42-,45-,47+/m1/s1
• InChIKey: AXZKVWWSAUWDFD-GRGHHKASSA-N
• XLogP: 7.97
• TPSA: 151.35 Ų
• H-Bond Acceptors: 13
• Rotatable Bonds: 12
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	855.16
LogP ≤ 5	7.97
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4R,5R,7S,9R,11R,12S,13R)-7-acetyloxy-2-[(2S)-1-[(2R,3R,4R,5R,6R)-3,4-dimethoxy-5,6-dimethyloxan-2-yl]oxypropan-2-yl]-3,5,7,9,11,13-hexamethyl-6,14-dioxo-12-[(2S,5R,6S)-4,4,5,6-tetramethyloxan-2-yl]oxy-oxacyclotetradec-4-yl] 3-methylbutanoate?

The IUPAC name of [(2R,3S,4R,5R,7S,9R,11R,12S,13R)-7-acetyloxy-2-[(2S)-1-[(2R,3R,4R,5R,6R)-3,4-dimethoxy-5,6-dimethyloxan-2-yl]oxypropan-2-yl]-3,5,7,9,11,13-hexamethyl-6,14-dioxo-12-[(2S,5R,6S)-4,4,5,6-tetramethyloxan-2-yl]oxy-oxacyclotetradec-4-yl] 3-methylbutanoate (CID 118260776) is [(2R,3S,4R,5R,7S,9R,11R,12S,13R)-7-acetyloxy-2-[(2S)-1-[(2R,3R,4R,5R,6R)-3,4-dimethoxy-5,6-dimethyloxan-2-yl]oxypropan-2-yl]-3,5,7,9,11,13-hexamethyl-6,14-dioxo-12-[(2S,5R,6S)-4,4,5,6-tetramethyloxan-2-yl]oxy-oxacyclotetradec-4-yl] 3-methylbutanoate.

What is the SMILES notation for [(2R,3S,4R,5R,7S,9R,11R,12S,13R)-7-acetyloxy-2-[(2S)-1-[(2R,3R,4R,5R,6R)-3,4-dimethoxy-5,6-dimethyloxan-2-yl]oxypropan-2-yl]-3,5,7,9,11,13-hexamethyl-6,14-dioxo-12-[(2S,5R,6S)-4,4,5,6-tetramethyloxan-2-yl]oxy-oxacyclotetradec-4-yl] 3-methylbutanoate?

The canonical SMILES for [(2R,3S,4R,5R,7S,9R,11R,12S,13R)-7-acetyloxy-2-[(2S)-1-[(2R,3R,4R,5R,6R)-3,4-dimethoxy-5,6-dimethyloxan-2-yl]oxypropan-2-yl]-3,5,7,9,11,13-hexamethyl-6,14-dioxo-12-[(2S,5R,6S)-4,4,5,6-tetramethyloxan-2-yl]oxy-oxacyclotetradec-4-yl] 3-methylbutanoate is CO[C@@H]1[C@H](C)[C@@H](C)O[C@@H](OC[C@H](C)[C@H]2OC(=O)[C@H](C)[C@@H](O[C@H]3CC(C)(C)[C@@H](C)[C@H](C)O3)[C@H](C)C[C@@H](C)C[C@](C)(OC(C)=O)C(=O)[C@H](C)[C@H](OC(=O)CC(C)C)[C@H]2C)[C@@H]1OC.

What is the InChIKey of [(2R,3S,4R,5R,7S,9R,11R,12S,13R)-7-acetyloxy-2-[(2S)-1-[(2R,3R,4R,5R,6R)-3,4-dimethoxy-5,6-dimethyloxan-2-yl]oxypropan-2-yl]-3,5,7,9,11,13-hexamethyl-6,14-dioxo-12-[(2S,5R,6S)-4,4,5,6-tetramethyloxan-2-yl]oxy-oxacyclotetradec-4-yl] 3-methylbutanoate?

The InChIKey is AXZKVWWSAUWDFD-GRGHHKASSA-N. The full InChI is InChI=1S/C47H82O13/c1-24(2)19-36(49)57-40-29(7)39(27(5)23-54-45-42(53-18)41(52-17)28(6)33(11)56-45)59-44(51)31(9)38(58-37-22-46(14,15)32(10)34(12)55-37)26(4)20-25(3)21-47(16,60-35(13)48)43(50)30(40)8/h24-34,37-42,45H,19-23H2,1-18H3/t25-,26-,27+,28-,29+,30-,31-,32+,33-,34+,37+,38+,39-,40-,41-,42-,45-,47+/m1/s1.

What are the key properties of [(2R,3S,4R,5R,7S,9R,11R,12S,13R)-7-acetyloxy-2-[(2S)-1-[(2R,3R,4R,5R,6R)-3,4-dimethoxy-5,6-dimethyloxan-2-yl]oxypropan-2-yl]-3,5,7,9,11,13-hexamethyl-6,14-dioxo-12-[(2S,5R,6S)-4,4,5,6-tetramethyloxan-2-yl]oxy-oxacyclotetradec-4-yl] 3-methylbutanoate?

[(2R,3S,4R,5R,7S,9R,11R,12S,13R)-7-acetyloxy-2-[(2S)-1-[(2R,3R,4R,5R,6R)-3,4-dimethoxy-5,6-dimethyloxan-2-yl]oxypropan-2-yl]-3,5,7,9,11,13-hexamethyl-6,14-dioxo-12-[(2S,5R,6S)-4,4,5,6-tetramethyloxan-2-yl]oxy-oxacyclotetradec-4-yl] 3-methylbutanoate has a molecular weight of 855.16 g/mol, XLogP of 7.97, 12 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3S,4R,5R,7S,9R,11R,12S,13R)-7-acetyloxy-2-[(2S)-1-[(2R,3R,4R,5R,6R)-3,4-dimethoxy-5,6-dimethyloxan-2-yl]oxypropan-2-yl]-3,5,7,9,11,13-hexamethyl-6,14-dioxo-12-[(2S,5R,6S)-4,4,5,6-tetramethyloxan-2-yl]oxy-oxacyclotetradec-4-yl] 3-methylbutanoate is sourced from PubChem (CID 118260776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).