[(2R,3R,4R,5S,6S,7R,10R,11S,12S,13R)-2-ethyl-4-formyloxy-3-hydroxy-3,5,7,9,9,11,13-heptamethyl-14-oxo-12-[(5R,6S)-4,4,5,6-tetramethyloxan-2-yl]oxy-10-[(3R,4S,6R)-3,4,6-trimethyloxan-2-yl]oxy-oxacyclotetradec-6-yl] formate

C41H72O11 — CID 59078380

About [(2R,3R,4R,5S,6S,7R,10R,11S,12S,13R)-2-ethyl-4-formyloxy-3-hydroxy-3,5,7,9,9,11,13-heptamethyl-14-oxo-12-[(5R,6S)-4,4,5,6-tetramethyloxan-2-yl]oxy-10-[(3R,4S,6R)-3,4,6-trimethyloxan-2-yl]oxy-oxacyclotetradec-6-yl] formate

[(2R,3R,4R,5S,6S,7R,10R,11S,12S,13R)-2-ethyl-4-formyloxy-3-hydroxy-3,5,7,9,9,11,13-heptamethyl-14-oxo-12-[(5R,6S)-4,4,5,6-tetramethyloxan-2-yl]oxy-10-[(3R,4S,6R)-3,4,6-trimethyloxan-2-yl]oxy-oxacyclotetradec-6-yl] formate (PubChem CID 59078380) has the molecular formula C41H72O11 and a molecular weight of 741.02 g/mol. Its IUPAC name is [(2R,3R,4R,5S,6S,7R,10R,11S,12S,13R)-2-ethyl-4-formyloxy-3-hydroxy-3,5,7,9,9,11,13-heptamethyl-14-oxo-12-[(5R,6S)-4,4,5,6-tetramethyloxan-2-yl]oxy-10-[(3R,4S,6R)-3,4,6-trimethyloxan-2-yl]oxy-oxacyclotetradec-6-yl] formate.

Molecular Properties

• Compound Name: [(2R,3R,4R,5S,6S,7R,10R,11S,12S,13R)-2-ethyl-4-formyloxy-3-hydroxy-3,5,7,9,9,11,13-heptamethyl-14-oxo-12-[(5R,6S)-4,4,5,6-tetramethyloxan-2-yl]oxy-10-[(3R,4S,6R)-3,4,6-trimethyloxan-2-yl]oxy-oxacyclotetradec-6-yl] formate
• PubChem CID: 59078380
• Molecular Formula: C41H72O11
• Molecular Weight: 741.02 g/mol
• Exact Mass: 740.51
• IUPAC Name: [(2R,3R,4R,5S,6S,7R,10R,11S,12S,13R)-2-ethyl-4-formyloxy-3-hydroxy-3,5,7,9,9,11,13-heptamethyl-14-oxo-12-[(5R,6S)-4,4,5,6-tetramethyloxan-2-yl]oxy-10-[(3R,4S,6R)-3,4,6-trimethyloxan-2-yl]oxy-oxacyclotetradec-6-yl] formate
• SMILES: CC[C@H]1OC(=O)[C@H](C)[C@@H](OC2CC(C)(C)[C@@H](C)[C@H](C)O2)[C@H](C)[C@@H](OC2O[C@H](C)C[C@H](C)[C@H]2C)C(C)(C)C[C@@H](C)[C@H](OC=O)[C@H](C)[C@@H](OC=O)[C@]1(C)O
• InChI: InChI=1S/C41H72O11/c1-16-31-41(15,45)36(47-21-43)26(6)33(46-20-42)23(3)18-40(13,14)35(52-38-25(5)22(2)17-24(4)48-38)27(7)34(28(8)37(44)50-31)51-32-19-39(11,12)29(9)30(10)49-32/h20-36,38,45H,16-19H2,1-15H3/t22-,23+,24+,25+,26-,27-,28+,29-,30-,31+,32?,33-,34-,35+,36+,38?,41+/m0/s1
• InChIKey: UTVUFDFELXBODI-ZSMXEXDJSA-N
• XLogP: 7.09
• TPSA: 136.05 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	741.02
LogP ≤ 5	7.09
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

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,5S,6S,7R,10R,11S,12S,13R)-2-ethyl-4-formyloxy-3-hydroxy-3,5,7,9,9,11,13-heptamethyl-14-oxo-12-[(5R,6S)-4,4,5,6-tetramethyloxan-2-yl]oxy-10-[(3R,4S,6R)-3,4,6-trimethyloxan-2-yl]oxy-oxacyclotetradec-6-yl] formate?

The IUPAC name of [(2R,3R,4R,5S,6S,7R,10R,11S,12S,13R)-2-ethyl-4-formyloxy-3-hydroxy-3,5,7,9,9,11,13-heptamethyl-14-oxo-12-[(5R,6S)-4,4,5,6-tetramethyloxan-2-yl]oxy-10-[(3R,4S,6R)-3,4,6-trimethyloxan-2-yl]oxy-oxacyclotetradec-6-yl] formate (CID 59078380) is [(2R,3R,4R,5S,6S,7R,10R,11S,12S,13R)-2-ethyl-4-formyloxy-3-hydroxy-3,5,7,9,9,11,13-heptamethyl-14-oxo-12-[(5R,6S)-4,4,5,6-tetramethyloxan-2-yl]oxy-10-[(3R,4S,6R)-3,4,6-trimethyloxan-2-yl]oxy-oxacyclotetradec-6-yl] formate.

What is the SMILES notation for [(2R,3R,4R,5S,6S,7R,10R,11S,12S,13R)-2-ethyl-4-formyloxy-3-hydroxy-3,5,7,9,9,11,13-heptamethyl-14-oxo-12-[(5R,6S)-4,4,5,6-tetramethyloxan-2-yl]oxy-10-[(3R,4S,6R)-3,4,6-trimethyloxan-2-yl]oxy-oxacyclotetradec-6-yl] formate?

The canonical SMILES for [(2R,3R,4R,5S,6S,7R,10R,11S,12S,13R)-2-ethyl-4-formyloxy-3-hydroxy-3,5,7,9,9,11,13-heptamethyl-14-oxo-12-[(5R,6S)-4,4,5,6-tetramethyloxan-2-yl]oxy-10-[(3R,4S,6R)-3,4,6-trimethyloxan-2-yl]oxy-oxacyclotetradec-6-yl] formate is CC[C@H]1OC(=O)[C@H](C)[C@@H](OC2CC(C)(C)[C@@H](C)[C@H](C)O2)[C@H](C)[C@@H](OC2O[C@H](C)C[C@H](C)[C@H]2C)C(C)(C)C[C@@H](C)[C@H](OC=O)[C@H](C)[C@@H](OC=O)[C@]1(C)O.

What is the InChIKey of [(2R,3R,4R,5S,6S,7R,10R,11S,12S,13R)-2-ethyl-4-formyloxy-3-hydroxy-3,5,7,9,9,11,13-heptamethyl-14-oxo-12-[(5R,6S)-4,4,5,6-tetramethyloxan-2-yl]oxy-10-[(3R,4S,6R)-3,4,6-trimethyloxan-2-yl]oxy-oxacyclotetradec-6-yl] formate?

The InChIKey is UTVUFDFELXBODI-ZSMXEXDJSA-N. The full InChI is InChI=1S/C41H72O11/c1-16-31-41(15,45)36(47-21-43)26(6)33(46-20-42)23(3)18-40(13,14)35(52-38-25(5)22(2)17-24(4)48-38)27(7)34(28(8)37(44)50-31)51-32-19-39(11,12)29(9)30(10)49-32/h20-36,38,45H,16-19H2,1-15H3/t22-,23+,24+,25+,26-,27-,28+,29-,30-,31+,32?,33-,34-,35+,36+,38?,41+/m0/s1.

What are the key properties of [(2R,3R,4R,5S,6S,7R,10R,11S,12S,13R)-2-ethyl-4-formyloxy-3-hydroxy-3,5,7,9,9,11,13-heptamethyl-14-oxo-12-[(5R,6S)-4,4,5,6-tetramethyloxan-2-yl]oxy-10-[(3R,4S,6R)-3,4,6-trimethyloxan-2-yl]oxy-oxacyclotetradec-6-yl] formate?

[(2R,3R,4R,5S,6S,7R,10R,11S,12S,13R)-2-ethyl-4-formyloxy-3-hydroxy-3,5,7,9,9,11,13-heptamethyl-14-oxo-12-[(5R,6S)-4,4,5,6-tetramethyloxan-2-yl]oxy-10-[(3R,4S,6R)-3,4,6-trimethyloxan-2-yl]oxy-oxacyclotetradec-6-yl] formate has a molecular weight of 741.02 g/mol, XLogP of 7.09, 9 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3R,4R,5S,6S,7R,10R,11S,12S,13R)-2-ethyl-4-formyloxy-3-hydroxy-3,5,7,9,9,11,13-heptamethyl-14-oxo-12-[(5R,6S)-4,4,5,6-tetramethyloxan-2-yl]oxy-10-[(3R,4S,6R)-3,4,6-trimethyloxan-2-yl]oxy-oxacyclotetradec-6-yl] formate is sourced from PubChem (CID 59078380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).