[(2S,3R,6R)-2-[[(3R,4S,5S,6R,7R,9R,13S,14R)-4-[(2R,4R,5S,6S)-5-acetyloxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-14-ethyl-13-hydroxy-7-methoxy-3,5,7,9,11,13-hexamethyl-2,10-dioxo-1-oxacyclotetradec-11-en-6-yl]oxy]-6-methyl-3,6-dihydro-2H-pyran-3-yl] acetate

C40H64O14 — CID 123822580

About [(2S,3R,6R)-2-[[(3R,4S,5S,6R,7R,9R,13S,14R)-4-[(2R,4R,5S,6S)-5-acetyloxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-14-ethyl-13-hydroxy-7-methoxy-3,5,7,9,11,13-hexamethyl-2,10-dioxo-1-oxacyclotetradec-11-en-6-yl]oxy]-6-methyl-3,6-dihydro-2H-pyran-3-yl] acetate

[(2S,3R,6R)-2-[[(3R,4S,5S,6R,7R,9R,13S,14R)-4-[(2R,4R,5S,6S)-5-acetyloxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-14-ethyl-13-hydroxy-7-methoxy-3,5,7,9,11,13-hexamethyl-2,10-dioxo-1-oxacyclotetradec-11-en-6-yl]oxy]-6-methyl-3,6-dihydro-2H-pyran-3-yl] acetate (PubChem CID 123822580) has the molecular formula C40H64O14 and a molecular weight of 768.94 g/mol. Its IUPAC name is [(2S,3R,6R)-2-[[(3R,4S,5S,6R,7R,9R,13S,14R)-4-[(2R,4R,5S,6S)-5-acetyloxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-14-ethyl-13-hydroxy-7-methoxy-3,5,7,9,11,13-hexamethyl-2,10-dioxo-1-oxacyclotetradec-11-en-6-yl]oxy]-6-methyl-3,6-dihydro-2H-pyran-3-yl] acetate.

Molecular Properties

• Compound Name: [(2S,3R,6R)-2-[[(3R,4S,5S,6R,7R,9R,13S,14R)-4-[(2R,4R,5S,6S)-5-acetyloxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-14-ethyl-13-hydroxy-7-methoxy-3,5,7,9,11,13-hexamethyl-2,10-dioxo-1-oxacyclotetradec-11-en-6-yl]oxy]-6-methyl-3,6-dihydro-2H-pyran-3-yl] acetate
• PubChem CID: 123822580
• Molecular Formula: C40H64O14
• Molecular Weight: 768.94 g/mol
• Exact Mass: 768.43
• IUPAC Name: [(2S,3R,6R)-2-[[(3R,4S,5S,6R,7R,9R,13S,14R)-4-[(2R,4R,5S,6S)-5-acetyloxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-14-ethyl-13-hydroxy-7-methoxy-3,5,7,9,11,13-hexamethyl-2,10-dioxo-1-oxacyclotetradec-11-en-6-yl]oxy]-6-methyl-3,6-dihydro-2H-pyran-3-yl] acetate
• SMILES: CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](OC(C)=O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C=C[C@H]2OC(C)=O)[C@](C)(OC)C[C@@H](C)C(=O)C(C)=C[C@]1(C)O
• InChI: InChI=1S/C40H64O14/c1-15-30-38(10,45)18-21(2)32(43)22(3)19-39(11,46-13)34(54-37-29(50-27(8)41)17-16-23(4)48-37)24(5)33(25(6)36(44)52-30)53-31-20-40(12,47-14)35(26(7)49-31)51-28(9)42/h16-18,22-26,29-31,33-35,37,45H,15,19-20H2,1-14H3/t22-,23-,24+,25-,26+,29-,30-,31+,33+,34-,35+,37+,38+,39-,40-/m1/s1
• InChIKey: PFGZDGYOADDDTF-GVQFWODRSA-N
• XLogP: 4.77
• TPSA: 171.58 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 14
• Rotatable Bonds: 9
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	768.94
LogP ≤ 5	4.77
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(2S,3R,6R)-2-[[(3R,4S,5S,6R,7R,9R,13S,14R)-4-[(2R,4R,5S,6S)-5-acetyloxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-14-ethyl-13-hydroxy-7-methoxy-3,5,7,9,11,13-hexamethyl-2,10-dioxo-1-oxacyclotetradec-11-en-6-yl]oxy]-6-methyl-3,6-dihydro-2H-pyran-3-yl] acetate?

The IUPAC name of [(2S,3R,6R)-2-[[(3R,4S,5S,6R,7R,9R,13S,14R)-4-[(2R,4R,5S,6S)-5-acetyloxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-14-ethyl-13-hydroxy-7-methoxy-3,5,7,9,11,13-hexamethyl-2,10-dioxo-1-oxacyclotetradec-11-en-6-yl]oxy]-6-methyl-3,6-dihydro-2H-pyran-3-yl] acetate (CID 123822580) is [(2S,3R,6R)-2-[[(3R,4S,5S,6R,7R,9R,13S,14R)-4-[(2R,4R,5S,6S)-5-acetyloxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-14-ethyl-13-hydroxy-7-methoxy-3,5,7,9,11,13-hexamethyl-2,10-dioxo-1-oxacyclotetradec-11-en-6-yl]oxy]-6-methyl-3,6-dihydro-2H-pyran-3-yl] acetate.

What is the SMILES notation for [(2S,3R,6R)-2-[[(3R,4S,5S,6R,7R,9R,13S,14R)-4-[(2R,4R,5S,6S)-5-acetyloxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-14-ethyl-13-hydroxy-7-methoxy-3,5,7,9,11,13-hexamethyl-2,10-dioxo-1-oxacyclotetradec-11-en-6-yl]oxy]-6-methyl-3,6-dihydro-2H-pyran-3-yl] acetate?

The canonical SMILES for [(2S,3R,6R)-2-[[(3R,4S,5S,6R,7R,9R,13S,14R)-4-[(2R,4R,5S,6S)-5-acetyloxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-14-ethyl-13-hydroxy-7-methoxy-3,5,7,9,11,13-hexamethyl-2,10-dioxo-1-oxacyclotetradec-11-en-6-yl]oxy]-6-methyl-3,6-dihydro-2H-pyran-3-yl] acetate is CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](OC(C)=O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C=C[C@H]2OC(C)=O)[C@](C)(OC)C[C@@H](C)C(=O)C(C)=C[C@]1(C)O.

What is the InChIKey of [(2S,3R,6R)-2-[[(3R,4S,5S,6R,7R,9R,13S,14R)-4-[(2R,4R,5S,6S)-5-acetyloxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-14-ethyl-13-hydroxy-7-methoxy-3,5,7,9,11,13-hexamethyl-2,10-dioxo-1-oxacyclotetradec-11-en-6-yl]oxy]-6-methyl-3,6-dihydro-2H-pyran-3-yl] acetate?

The InChIKey is PFGZDGYOADDDTF-GVQFWODRSA-N. The full InChI is InChI=1S/C40H64O14/c1-15-30-38(10,45)18-21(2)32(43)22(3)19-39(11,46-13)34(54-37-29(50-27(8)41)17-16-23(4)48-37)24(5)33(25(6)36(44)52-30)53-31-20-40(12,47-14)35(26(7)49-31)51-28(9)42/h16-18,22-26,29-31,33-35,37,45H,15,19-20H2,1-14H3/t22-,23-,24+,25-,26+,29-,30-,31+,33+,34-,35+,37+,38+,39-,40-/m1/s1.

What are the key properties of [(2S,3R,6R)-2-[[(3R,4S,5S,6R,7R,9R,13S,14R)-4-[(2R,4R,5S,6S)-5-acetyloxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-14-ethyl-13-hydroxy-7-methoxy-3,5,7,9,11,13-hexamethyl-2,10-dioxo-1-oxacyclotetradec-11-en-6-yl]oxy]-6-methyl-3,6-dihydro-2H-pyran-3-yl] acetate?

[(2S,3R,6R)-2-[[(3R,4S,5S,6R,7R,9R,13S,14R)-4-[(2R,4R,5S,6S)-5-acetyloxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-14-ethyl-13-hydroxy-7-methoxy-3,5,7,9,11,13-hexamethyl-2,10-dioxo-1-oxacyclotetradec-11-en-6-yl]oxy]-6-methyl-3,6-dihydro-2H-pyran-3-yl] acetate has a molecular weight of 768.94 g/mol, XLogP of 4.77, 9 rotatable bonds, 1 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S,3R,6R)-2-[[(3R,4S,5S,6R,7R,9R,13S,14R)-4-[(2R,4R,5S,6S)-5-acetyloxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-14-ethyl-13-hydroxy-7-methoxy-3,5,7,9,11,13-hexamethyl-2,10-dioxo-1-oxacyclotetradec-11-en-6-yl]oxy]-6-methyl-3,6-dihydro-2H-pyran-3-yl] acetate is sourced from PubChem (CID 123822580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).