[(2R,3S,4S,5R,7S,9S,10S,11R,12S,13R)-12-[(2R,4R,5R,6S)-5-acetyloxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-7-hydroxy-2-[(2R,3R)-3-hydroxybutan-2-yl]-10-[(2S,3R,4S,6R)-4-methoxy-3,6-dimethyloxan-2-yl]oxy-3,5,7,9,11,13-hexamethyl-6,14-dioxo-oxacyclotetradec-4-yl] acetate

C43H74O15 — CID 52945232

About [(2R,3S,4S,5R,7S,9S,10S,11R,12S,13R)-12-[(2R,4R,5R,6S)-5-acetyloxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-7-hydroxy-2-[(2R,3R)-3-hydroxybutan-2-yl]-10-[(2S,3R,4S,6R)-4-methoxy-3,6-dimethyloxan-2-yl]oxy-3,5,7,9,11,13-hexamethyl-6,14-dioxo-oxacyclotetradec-4-yl] acetate

[(2R,3S,4S,5R,7S,9S,10S,11R,12S,13R)-12-[(2R,4R,5R,6S)-5-acetyloxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-7-hydroxy-2-[(2R,3R)-3-hydroxybutan-2-yl]-10-[(2S,3R,4S,6R)-4-methoxy-3,6-dimethyloxan-2-yl]oxy-3,5,7,9,11,13-hexamethyl-6,14-dioxo-oxacyclotetradec-4-yl] acetate (PubChem CID 52945232) has the molecular formula C43H74O15 and a molecular weight of 831.05 g/mol. Its IUPAC name is [(2R,3S,4S,5R,7S,9S,10S,11R,12S,13R)-12-[(2R,4R,5R,6S)-5-acetyloxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-7-hydroxy-2-[(2R,3R)-3-hydroxybutan-2-yl]-10-[(2S,3R,4S,6R)-4-methoxy-3,6-dimethyloxan-2-yl]oxy-3,5,7,9,11,13-hexamethyl-6,14-dioxo-oxacyclotetradec-4-yl] acetate.

Molecular Properties

• Compound Name: [(2R,3S,4S,5R,7S,9S,10S,11R,12S,13R)-12-[(2R,4R,5R,6S)-5-acetyloxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-7-hydroxy-2-[(2R,3R)-3-hydroxybutan-2-yl]-10-[(2S,3R,4S,6R)-4-methoxy-3,6-dimethyloxan-2-yl]oxy-3,5,7,9,11,13-hexamethyl-6,14-dioxo-oxacyclotetradec-4-yl] acetate
• PubChem CID: 52945232
• Molecular Formula: C43H74O15
• Molecular Weight: 831.05 g/mol
• Exact Mass: 830.50
• IUPAC Name: [(2R,3S,4S,5R,7S,9S,10S,11R,12S,13R)-12-[(2R,4R,5R,6S)-5-acetyloxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-7-hydroxy-2-[(2R,3R)-3-hydroxybutan-2-yl]-10-[(2S,3R,4S,6R)-4-methoxy-3,6-dimethyloxan-2-yl]oxy-3,5,7,9,11,13-hexamethyl-6,14-dioxo-oxacyclotetradec-4-yl] acetate
• SMILES: CO[C@H]1C[C@@H](C)O[C@@H](O[C@@H]2[C@@H](C)[C@H](O[C@H]3C[C@@](C)(OC)[C@H](OC(C)=O)[C@H](C)O3)[C@@H](C)C(=O)O[C@H]([C@H](C)[C@@H](C)O)[C@H](C)[C@H](OC(C)=O)[C@@H](C)C(=O)[C@@](C)(O)C[C@@H]2C)[C@@H]1C
• InChI: InChI=1S/C43H74O15/c1-20-18-42(13,49)38(47)26(7)36(54-30(11)45)25(6)35(22(3)28(9)44)57-40(48)27(8)37(24(5)34(20)58-41-23(4)32(50-15)17-21(2)52-41)56-33-19-43(14,51-16)39(29(10)53-33)55-31(12)46/h20-29,32-37,39,41,44,49H,17-19H2,1-16H3/t20-,21+,22+,23+,24+,25-,26+,27+,28+,29-,32-,33-,34-,35+,36-,37-,39+,41-,42-,43+/m0/s1
• InChIKey: FIYJFVCGASKYLV-QDYGBMDYSA-N
• XLogP: 4.78
• TPSA: 191.81 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 15
• Rotatable Bonds: 10
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	831.05
LogP ≤ 5	4.78
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4S,5R,7S,9S,10S,11R,12S,13R)-12-[(2R,4R,5R,6S)-5-acetyloxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-7-hydroxy-2-[(2R,3R)-3-hydroxybutan-2-yl]-10-[(2S,3R,4S,6R)-4-methoxy-3,6-dimethyloxan-2-yl]oxy-3,5,7,9,11,13-hexamethyl-6,14-dioxo-oxacyclotetradec-4-yl] acetate?

The IUPAC name of [(2R,3S,4S,5R,7S,9S,10S,11R,12S,13R)-12-[(2R,4R,5R,6S)-5-acetyloxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-7-hydroxy-2-[(2R,3R)-3-hydroxybutan-2-yl]-10-[(2S,3R,4S,6R)-4-methoxy-3,6-dimethyloxan-2-yl]oxy-3,5,7,9,11,13-hexamethyl-6,14-dioxo-oxacyclotetradec-4-yl] acetate (CID 52945232) is [(2R,3S,4S,5R,7S,9S,10S,11R,12S,13R)-12-[(2R,4R,5R,6S)-5-acetyloxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-7-hydroxy-2-[(2R,3R)-3-hydroxybutan-2-yl]-10-[(2S,3R,4S,6R)-4-methoxy-3,6-dimethyloxan-2-yl]oxy-3,5,7,9,11,13-hexamethyl-6,14-dioxo-oxacyclotetradec-4-yl] acetate.

What is the SMILES notation for [(2R,3S,4S,5R,7S,9S,10S,11R,12S,13R)-12-[(2R,4R,5R,6S)-5-acetyloxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-7-hydroxy-2-[(2R,3R)-3-hydroxybutan-2-yl]-10-[(2S,3R,4S,6R)-4-methoxy-3,6-dimethyloxan-2-yl]oxy-3,5,7,9,11,13-hexamethyl-6,14-dioxo-oxacyclotetradec-4-yl] acetate?

The canonical SMILES for [(2R,3S,4S,5R,7S,9S,10S,11R,12S,13R)-12-[(2R,4R,5R,6S)-5-acetyloxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-7-hydroxy-2-[(2R,3R)-3-hydroxybutan-2-yl]-10-[(2S,3R,4S,6R)-4-methoxy-3,6-dimethyloxan-2-yl]oxy-3,5,7,9,11,13-hexamethyl-6,14-dioxo-oxacyclotetradec-4-yl] acetate is CO[C@H]1C[C@@H](C)O[C@@H](O[C@@H]2[C@@H](C)[C@H](O[C@H]3C[C@@](C)(OC)[C@H](OC(C)=O)[C@H](C)O3)[C@@H](C)C(=O)O[C@H]([C@H](C)[C@@H](C)O)[C@H](C)[C@H](OC(C)=O)[C@@H](C)C(=O)[C@@](C)(O)C[C@@H]2C)[C@@H]1C.

What is the InChIKey of [(2R,3S,4S,5R,7S,9S,10S,11R,12S,13R)-12-[(2R,4R,5R,6S)-5-acetyloxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-7-hydroxy-2-[(2R,3R)-3-hydroxybutan-2-yl]-10-[(2S,3R,4S,6R)-4-methoxy-3,6-dimethyloxan-2-yl]oxy-3,5,7,9,11,13-hexamethyl-6,14-dioxo-oxacyclotetradec-4-yl] acetate?

The InChIKey is FIYJFVCGASKYLV-QDYGBMDYSA-N. The full InChI is InChI=1S/C43H74O15/c1-20-18-42(13,49)38(47)26(7)36(54-30(11)45)25(6)35(22(3)28(9)44)57-40(48)27(8)37(24(5)34(20)58-41-23(4)32(50-15)17-21(2)52-41)56-33-19-43(14,51-16)39(29(10)53-33)55-31(12)46/h20-29,32-37,39,41,44,49H,17-19H2,1-16H3/t20-,21+,22+,23+,24+,25-,26+,27+,28+,29-,32-,33-,34-,35+,36-,37-,39+,41-,42-,43+/m0/s1.

What are the key properties of [(2R,3S,4S,5R,7S,9S,10S,11R,12S,13R)-12-[(2R,4R,5R,6S)-5-acetyloxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-7-hydroxy-2-[(2R,3R)-3-hydroxybutan-2-yl]-10-[(2S,3R,4S,6R)-4-methoxy-3,6-dimethyloxan-2-yl]oxy-3,5,7,9,11,13-hexamethyl-6,14-dioxo-oxacyclotetradec-4-yl] acetate?

[(2R,3S,4S,5R,7S,9S,10S,11R,12S,13R)-12-[(2R,4R,5R,6S)-5-acetyloxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-7-hydroxy-2-[(2R,3R)-3-hydroxybutan-2-yl]-10-[(2S,3R,4S,6R)-4-methoxy-3,6-dimethyloxan-2-yl]oxy-3,5,7,9,11,13-hexamethyl-6,14-dioxo-oxacyclotetradec-4-yl] acetate has a molecular weight of 831.05 g/mol, XLogP of 4.78, 10 rotatable bonds, 2 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3S,4S,5R,7S,9S,10S,11R,12S,13R)-12-[(2R,4R,5R,6S)-5-acetyloxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-7-hydroxy-2-[(2R,3R)-3-hydroxybutan-2-yl]-10-[(2S,3R,4S,6R)-4-methoxy-3,6-dimethyloxan-2-yl]oxy-3,5,7,9,11,13-hexamethyl-6,14-dioxo-oxacyclotetradec-4-yl] acetate is sourced from PubChem (CID 52945232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).