N-[(1R,2R,3R,6R,8R,9R,10R,13E,16S,18R)-3-ethyl-2-hydroxy-2,6,8,9,10,16,18-heptamethyl-5,7-dioxo-13-phenylmethoxyimino-4,11,15-trioxabicyclo[8.5.4]nonadecan-17-ylidene]acetamide

C34H50N2O8 — CID 58680895

IUPACN-[(1R,2R,3R,6R,8R,9R,10R,13E,16S,18R)-3-ethyl-2-hydroxy-2,6,8,9,10,16,18-heptamethyl-5,7-dioxo-13-phenylmethoxyimino-4,11,15-trioxabicyclo[8.5.4]nonadecan-17-ylidene]acetamide
SMILESCC[C@H]1OC(=O)[C@H](C)C(=O)[C@H](C)[C@@H](C)[C@@]2(C)C[C@@H](C)/C(=N\C(C)=O)[C@H](C)[C@@H](OC/C(=N\OCc3ccccc3)CO2)[C@]1(C)O
InChIInChI=1S/C34H50N2O8/c1-10-28-34(9,40)31-22(4)29(35-25(7)37)20(2)16-33(8,24(6)21(3)30(38)23(5)32(39)44-28)42-19-27(18-41-31)36-43-17-26-14-12-11-13-15-26/h11-15,20-24,28,31,40H,10,16-19H2,1-9H3/b35-29+,36-27+/t20-,21-,22+,23-,24-,28-,31-,33-,34-/m1/s1
InChIKeyQYRMGPWIDDYEDC-HWMQZFRGSA-N
MW614.78 g/mol
LogP4.95
Rot. Bonds4

About N-[(1R,2R,3R,6R,8R,9R,10R,13E,16S,18R)-3-ethyl-2-hydroxy-2,6,8,9,10,16,18-heptamethyl-5,7-dioxo-13-phenylmethoxyimino-4,11,15-trioxabicyclo[8.5.4]nonadecan-17-ylidene]acetamide

N-[(1R,2R,3R,6R,8R,9R,10R,13E,16S,18R)-3-ethyl-2-hydroxy-2,6,8,9,10,16,18-heptamethyl-5,7-dioxo-13-phenylmethoxyimino-4,11,15-trioxabicyclo[8.5.4]nonadecan-17-ylidene]acetamide (PubChem CID 58680895) has the molecular formula C34H50N2O8 and a molecular weight of 614.78 g/mol. Its IUPAC name is N-[(1R,2R,3R,6R,8R,9R,10R,13E,16S,18R)-3-ethyl-2-hydroxy-2,6,8,9,10,16,18-heptamethyl-5,7-dioxo-13-phenylmethoxyimino-4,11,15-trioxabicyclo[8.5.4]nonadecan-17-ylidene]acetamide.

Molecular Properties

Compound NameN-[(1R,2R,3R,6R,8R,9R,10R,13E,16S,18R)-3-ethyl-2-hydroxy-2,6,8,9,10,16,18-heptamethyl-5,7-dioxo-13-phenylmethoxyimino-4,11,15-trioxabicyclo[8.5.4]nonadecan-17-ylidene]acetamide
PubChem CID58680895
Molecular FormulaC34H50N2O8
Molecular Weight614.78 g/mol
Exact Mass614.36
IUPAC NameN-[(1R,2R,3R,6R,8R,9R,10R,13E,16S,18R)-3-ethyl-2-hydroxy-2,6,8,9,10,16,18-heptamethyl-5,7-dioxo-13-phenylmethoxyimino-4,11,15-trioxabicyclo[8.5.4]nonadecan-17-ylidene]acetamide
SMILESCC[C@H]1OC(=O)[C@H](C)C(=O)[C@H](C)[C@@H](C)[C@@]2(C)C[C@@H](C)/C(=N\C(C)=O)[C@H](C)[C@@H](OC/C(=N\OCc3ccccc3)CO2)[C@]1(C)O
InChIInChI=1S/C34H50N2O8/c1-10-28-34(9,40)31-22(4)29(35-25(7)37)20(2)16-33(8,24(6)21(3)30(38)23(5)32(39)44-28)42-19-27(18-41-31)36-43-17-26-14-12-11-13-15-26/h11-15,20-24,28,31,40H,10,16-19H2,1-9H3/b35-29+,36-27+/t20-,21-,22+,23-,24-,28-,31-,33-,34-/m1/s1
InChIKeyQYRMGPWIDDYEDC-HWMQZFRGSA-N
XLogP4.95
TPSA133.08 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500614.78
LogP ≤ 54.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(1R,2R,3R,6R,8R,9R,10R,13E,16S,18R)-3-ethyl-2-hydroxy-2,6,8,9,10,16,18-heptamethyl-5,7-dioxo-13-phenylmethoxyimino-4,11,15-trioxabicyclo[8.5.4]nonadecan-17-ylidene]acetamide?
The IUPAC name of N-[(1R,2R,3R,6R,8R,9R,10R,13E,16S,18R)-3-ethyl-2-hydroxy-2,6,8,9,10,16,18-heptamethyl-5,7-dioxo-13-phenylmethoxyimino-4,11,15-trioxabicyclo[8.5.4]nonadecan-17-ylidene]acetamide (CID 58680895) is N-[(1R,2R,3R,6R,8R,9R,10R,13E,16S,18R)-3-ethyl-2-hydroxy-2,6,8,9,10,16,18-heptamethyl-5,7-dioxo-13-phenylmethoxyimino-4,11,15-trioxabicyclo[8.5.4]nonadecan-17-ylidene]acetamide.
What is the SMILES notation for N-[(1R,2R,3R,6R,8R,9R,10R,13E,16S,18R)-3-ethyl-2-hydroxy-2,6,8,9,10,16,18-heptamethyl-5,7-dioxo-13-phenylmethoxyimino-4,11,15-trioxabicyclo[8.5.4]nonadecan-17-ylidene]acetamide?
The canonical SMILES for N-[(1R,2R,3R,6R,8R,9R,10R,13E,16S,18R)-3-ethyl-2-hydroxy-2,6,8,9,10,16,18-heptamethyl-5,7-dioxo-13-phenylmethoxyimino-4,11,15-trioxabicyclo[8.5.4]nonadecan-17-ylidene]acetamide is CC[C@H]1OC(=O)[C@H](C)C(=O)[C@H](C)[C@@H](C)[C@@]2(C)C[C@@H](C)/C(=N\C(C)=O)[C@H](C)[C@@H](OC/C(=N\OCc3ccccc3)CO2)[C@]1(C)O.
What is the InChIKey of N-[(1R,2R,3R,6R,8R,9R,10R,13E,16S,18R)-3-ethyl-2-hydroxy-2,6,8,9,10,16,18-heptamethyl-5,7-dioxo-13-phenylmethoxyimino-4,11,15-trioxabicyclo[8.5.4]nonadecan-17-ylidene]acetamide?
The InChIKey is QYRMGPWIDDYEDC-HWMQZFRGSA-N. The full InChI is InChI=1S/C34H50N2O8/c1-10-28-34(9,40)31-22(4)29(35-25(7)37)20(2)16-33(8,24(6)21(3)30(38)23(5)32(39)44-28)42-19-27(18-41-31)36-43-17-26-14-12-11-13-15-26/h11-15,20-24,28,31,40H,10,16-19H2,1-9H3/b35-29+,36-27+/t20-,21-,22+,23-,24-,28-,31-,33-,34-/m1/s1.
What are the key properties of N-[(1R,2R,3R,6R,8R,9R,10R,13E,16S,18R)-3-ethyl-2-hydroxy-2,6,8,9,10,16,18-heptamethyl-5,7-dioxo-13-phenylmethoxyimino-4,11,15-trioxabicyclo[8.5.4]nonadecan-17-ylidene]acetamide?
N-[(1R,2R,3R,6R,8R,9R,10R,13E,16S,18R)-3-ethyl-2-hydroxy-2,6,8,9,10,16,18-heptamethyl-5,7-dioxo-13-phenylmethoxyimino-4,11,15-trioxabicyclo[8.5.4]nonadecan-17-ylidene]acetamide has a molecular weight of 614.78 g/mol, XLogP of 4.95, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R,2R,3R,6R,8R,9R,10R,13E,16S,18R)-3-ethyl-2-hydroxy-2,6,8,9,10,16,18-heptamethyl-5,7-dioxo-13-phenylmethoxyimino-4,11,15-trioxabicyclo[8.5.4]nonadecan-17-ylidene]acetamide is sourced from PubChem (CID 58680895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).