[(2R,3S,4R,6R)-6-[(2R,3S,4R,6R)-6-[(2S,3S,4R)-4-[(2R,3S,4E,6E,9R,10R,11S,12R,13R,14E,16Z)-11-ethyl-10,12-dihydroxy-3,17-dimethoxy-7,9,13,15-tetramethyl-18-oxo-1-oxacyclooctadeca-4,6,14,16-tetraen-2-yl]-3-hydroxypentan-2-yl]-3-methyl-2-[(E)-prop-1-enyl]oxan-4-yl]oxy-4-hydroxy-2-methyloxan-3-yl] carbamate

C46H75NO13 — CID 20786791

About [(2R,3S,4R,6R)-6-[(2R,3S,4R,6R)-6-[(2S,3S,4R)-4-[(2R,3S,4E,6E,9R,10R,11S,12R,13R,14E,16Z)-11-ethyl-10,12-dihydroxy-3,17-dimethoxy-7,9,13,15-tetramethyl-18-oxo-1-oxacyclooctadeca-4,6,14,16-tetraen-2-yl]-3-hydroxypentan-2-yl]-3-methyl-2-[(E)-prop-1-enyl]oxan-4-yl]oxy-4-hydroxy-2-methyloxan-3-yl] carbamate

[(2R,3S,4R,6R)-6-[(2R,3S,4R,6R)-6-[(2S,3S,4R)-4-[(2R,3S,4E,6E,9R,10R,11S,12R,13R,14E,16Z)-11-ethyl-10,12-dihydroxy-3,17-dimethoxy-7,9,13,15-tetramethyl-18-oxo-1-oxacyclooctadeca-4,6,14,16-tetraen-2-yl]-3-hydroxypentan-2-yl]-3-methyl-2-[(E)-prop-1-enyl]oxan-4-yl]oxy-4-hydroxy-2-methyloxan-3-yl] carbamate (PubChem CID 20786791) has the molecular formula C46H75NO13 and a molecular weight of 850.10 g/mol. Its IUPAC name is [(2R,3S,4R,6R)-6-[(2R,3S,4R,6R)-6-[(2S,3S,4R)-4-[(2R,3S,4E,6E,9R,10R,11S,12R,13R,14E,16Z)-11-ethyl-10,12-dihydroxy-3,17-dimethoxy-7,9,13,15-tetramethyl-18-oxo-1-oxacyclooctadeca-4,6,14,16-tetraen-2-yl]-3-hydroxypentan-2-yl]-3-methyl-2-[(E)-prop-1-enyl]oxan-4-yl]oxy-4-hydroxy-2-methyloxan-3-yl] carbamate.

Molecular Properties

• Compound Name: [(2R,3S,4R,6R)-6-[(2R,3S,4R,6R)-6-[(2S,3S,4R)-4-[(2R,3S,4E,6E,9R,10R,11S,12R,13R,14E,16Z)-11-ethyl-10,12-dihydroxy-3,17-dimethoxy-7,9,13,15-tetramethyl-18-oxo-1-oxacyclooctadeca-4,6,14,16-tetraen-2-yl]-3-hydroxypentan-2-yl]-3-methyl-2-[(E)-prop-1-enyl]oxan-4-yl]oxy-4-hydroxy-2-methyloxan-3-yl] carbamate
• PubChem CID: 20786791
• Molecular Formula: C46H75NO13
• Molecular Weight: 850.10 g/mol
• Exact Mass: 849.52
• IUPAC Name: [(2R,3S,4R,6R)-6-[(2R,3S,4R,6R)-6-[(2S,3S,4R)-4-[(2R,3S,4E,6E,9R,10R,11S,12R,13R,14E,16Z)-11-ethyl-10,12-dihydroxy-3,17-dimethoxy-7,9,13,15-tetramethyl-18-oxo-1-oxacyclooctadeca-4,6,14,16-tetraen-2-yl]-3-hydroxypentan-2-yl]-3-methyl-2-[(E)-prop-1-enyl]oxan-4-yl]oxy-4-hydroxy-2-methyloxan-3-yl] carbamate
• SMILES: C/C=C/[C@H]1O[C@@H]([C@@H](C)[C@H](O)[C@@H](C)[C@H]2OC(=O)/C(OC)=C/C(C)=C/[C@@H](C)[C@@H](O)[C@@H](CC)[C@H](O)[C@H](C)C/C(C)=C/C=C/[C@@H]2OC)C[C@@H](O[C@H]2C[C@@H](O)[C@H](OC(N)=O)[C@@H](C)O2)[C@@H]1C
• InChI: InChI=1S/C46H75NO13/c1-13-16-34-28(7)36(58-39-22-33(48)44(31(10)56-39)60-46(47)53)23-37(57-34)29(8)42(51)30(9)43-35(54-11)18-15-17-24(3)19-26(5)40(49)32(14-2)41(50)27(6)20-25(4)21-38(55-12)45(52)59-43/h13,15-18,20-21,26-37,39-44,48-51H,14,19,22-23H2,1-12H3,(H2,47,53)/b16-13+,18-15+,24-17+,25-20+,38-21-/t26-,27-,28-,29-,30-,31-,32+,33-,34-,35+,36-,37-,39+,40-,41-,42+,43-,44-/m1/s1
• InChIKey: XCZVWWKOXCRUSR-MLYIOOIESA-N
• XLogP: 5.66
• TPSA: 205.69 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 13
• Rotatable Bonds: 11
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	850.10
LogP ≤ 5	5.66
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4R,6R)-6-[(2R,3S,4R,6R)-6-[(2S,3S,4R)-4-[(2R,3S,4E,6E,9R,10R,11S,12R,13R,14E,16Z)-11-ethyl-10,12-dihydroxy-3,17-dimethoxy-7,9,13,15-tetramethyl-18-oxo-1-oxacyclooctadeca-4,6,14,16-tetraen-2-yl]-3-hydroxypentan-2-yl]-3-methyl-2-[(E)-prop-1-enyl]oxan-4-yl]oxy-4-hydroxy-2-methyloxan-3-yl] carbamate?

The IUPAC name of [(2R,3S,4R,6R)-6-[(2R,3S,4R,6R)-6-[(2S,3S,4R)-4-[(2R,3S,4E,6E,9R,10R,11S,12R,13R,14E,16Z)-11-ethyl-10,12-dihydroxy-3,17-dimethoxy-7,9,13,15-tetramethyl-18-oxo-1-oxacyclooctadeca-4,6,14,16-tetraen-2-yl]-3-hydroxypentan-2-yl]-3-methyl-2-[(E)-prop-1-enyl]oxan-4-yl]oxy-4-hydroxy-2-methyloxan-3-yl] carbamate (CID 20786791) is [(2R,3S,4R,6R)-6-[(2R,3S,4R,6R)-6-[(2S,3S,4R)-4-[(2R,3S,4E,6E,9R,10R,11S,12R,13R,14E,16Z)-11-ethyl-10,12-dihydroxy-3,17-dimethoxy-7,9,13,15-tetramethyl-18-oxo-1-oxacyclooctadeca-4,6,14,16-tetraen-2-yl]-3-hydroxypentan-2-yl]-3-methyl-2-[(E)-prop-1-enyl]oxan-4-yl]oxy-4-hydroxy-2-methyloxan-3-yl] carbamate.

What is the SMILES notation for [(2R,3S,4R,6R)-6-[(2R,3S,4R,6R)-6-[(2S,3S,4R)-4-[(2R,3S,4E,6E,9R,10R,11S,12R,13R,14E,16Z)-11-ethyl-10,12-dihydroxy-3,17-dimethoxy-7,9,13,15-tetramethyl-18-oxo-1-oxacyclooctadeca-4,6,14,16-tetraen-2-yl]-3-hydroxypentan-2-yl]-3-methyl-2-[(E)-prop-1-enyl]oxan-4-yl]oxy-4-hydroxy-2-methyloxan-3-yl] carbamate?

The canonical SMILES for [(2R,3S,4R,6R)-6-[(2R,3S,4R,6R)-6-[(2S,3S,4R)-4-[(2R,3S,4E,6E,9R,10R,11S,12R,13R,14E,16Z)-11-ethyl-10,12-dihydroxy-3,17-dimethoxy-7,9,13,15-tetramethyl-18-oxo-1-oxacyclooctadeca-4,6,14,16-tetraen-2-yl]-3-hydroxypentan-2-yl]-3-methyl-2-[(E)-prop-1-enyl]oxan-4-yl]oxy-4-hydroxy-2-methyloxan-3-yl] carbamate is C/C=C/[C@H]1O[C@@H]([C@@H](C)[C@H](O)[C@@H](C)[C@H]2OC(=O)/C(OC)=C/C(C)=C/[C@@H](C)[C@@H](O)[C@@H](CC)[C@H](O)[C@H](C)C/C(C)=C/C=C/[C@@H]2OC)C[C@@H](O[C@H]2C[C@@H](O)[C@H](OC(N)=O)[C@@H](C)O2)[C@@H]1C.

What is the InChIKey of [(2R,3S,4R,6R)-6-[(2R,3S,4R,6R)-6-[(2S,3S,4R)-4-[(2R,3S,4E,6E,9R,10R,11S,12R,13R,14E,16Z)-11-ethyl-10,12-dihydroxy-3,17-dimethoxy-7,9,13,15-tetramethyl-18-oxo-1-oxacyclooctadeca-4,6,14,16-tetraen-2-yl]-3-hydroxypentan-2-yl]-3-methyl-2-[(E)-prop-1-enyl]oxan-4-yl]oxy-4-hydroxy-2-methyloxan-3-yl] carbamate?

The InChIKey is XCZVWWKOXCRUSR-MLYIOOIESA-N. The full InChI is InChI=1S/C46H75NO13/c1-13-16-34-28(7)36(58-39-22-33(48)44(31(10)56-39)60-46(47)53)23-37(57-34)29(8)42(51)30(9)43-35(54-11)18-15-17-24(3)19-26(5)40(49)32(14-2)41(50)27(6)20-25(4)21-38(55-12)45(52)59-43/h13,15-18,20-21,26-37,39-44,48-51H,14,19,22-23H2,1-12H3,(H2,47,53)/b16-13+,18-15+,24-17+,25-20+,38-21-/t26-,27-,28-,29-,30-,31-,32+,33-,34-,35+,36-,37-,39+,40-,41-,42+,43-,44-/m1/s1.

What are the key properties of [(2R,3S,4R,6R)-6-[(2R,3S,4R,6R)-6-[(2S,3S,4R)-4-[(2R,3S,4E,6E,9R,10R,11S,12R,13R,14E,16Z)-11-ethyl-10,12-dihydroxy-3,17-dimethoxy-7,9,13,15-tetramethyl-18-oxo-1-oxacyclooctadeca-4,6,14,16-tetraen-2-yl]-3-hydroxypentan-2-yl]-3-methyl-2-[(E)-prop-1-enyl]oxan-4-yl]oxy-4-hydroxy-2-methyloxan-3-yl] carbamate?

[(2R,3S,4R,6R)-6-[(2R,3S,4R,6R)-6-[(2S,3S,4R)-4-[(2R,3S,4E,6E,9R,10R,11S,12R,13R,14E,16Z)-11-ethyl-10,12-dihydroxy-3,17-dimethoxy-7,9,13,15-tetramethyl-18-oxo-1-oxacyclooctadeca-4,6,14,16-tetraen-2-yl]-3-hydroxypentan-2-yl]-3-methyl-2-[(E)-prop-1-enyl]oxan-4-yl]oxy-4-hydroxy-2-methyloxan-3-yl] carbamate has a molecular weight of 850.10 g/mol, XLogP of 5.66, 11 rotatable bonds, 5 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3S,4R,6R)-6-[(2R,3S,4R,6R)-6-[(2S,3S,4R)-4-[(2R,3S,4E,6E,9R,10R,11S,12R,13R,14E,16Z)-11-ethyl-10,12-dihydroxy-3,17-dimethoxy-7,9,13,15-tetramethyl-18-oxo-1-oxacyclooctadeca-4,6,14,16-tetraen-2-yl]-3-hydroxypentan-2-yl]-3-methyl-2-[(E)-prop-1-enyl]oxan-4-yl]oxy-4-hydroxy-2-methyloxan-3-yl] carbamate is sourced from PubChem (CID 20786791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).