(9R,11R)-9-methoxy-1,5,7,9,11-pentamethyl-4,6,12,16-tetraoxo-N'-phenylmethoxy-3,17-dioxabicyclo[12.3.0]heptadecane-15-carboximidamide

C29H40N2O8 — CID 130242364

IUPAC(9R,11R)-9-methoxy-1,5,7,9,11-pentamethyl-4,6,12,16-tetraoxo-N'-phenylmethoxy-3,17-dioxabicyclo[12.3.0]heptadecane-15-carboximidamide
SMILESCO[C@@]1(C)CC(C)C(=O)C(C)C(=O)OCC2(C)OC(=O)C(/C(N)=N/OCc3ccccc3)C2CC(=O)[C@H](C)C1
InChIInChI=1S/C29H40N2O8/c1-17-13-28(4,36-6)14-18(2)24(33)19(3)26(34)37-16-29(5)21(12-22(17)32)23(27(35)39-29)25(30)31-38-15-20-10-8-7-9-11-20/h7-11,17-19,21,23H,12-16H2,1-6H3,(H2,30,31)/t17-,18?,19?,21?,23?,28-,29?/m1/s1
InChIKeyDZJZDPGYDBBBGX-ROPHJGENSA-N
MW544.65 g/mol
LogP3.20
Rot. Bonds5

About (9R,11R)-9-methoxy-1,5,7,9,11-pentamethyl-4,6,12,16-tetraoxo-N'-phenylmethoxy-3,17-dioxabicyclo[12.3.0]heptadecane-15-carboximidamide

(9R,11R)-9-methoxy-1,5,7,9,11-pentamethyl-4,6,12,16-tetraoxo-N'-phenylmethoxy-3,17-dioxabicyclo[12.3.0]heptadecane-15-carboximidamide (PubChem CID 130242364) has the molecular formula C29H40N2O8 and a molecular weight of 544.65 g/mol. Its IUPAC name is (9R,11R)-9-methoxy-1,5,7,9,11-pentamethyl-4,6,12,16-tetraoxo-N'-phenylmethoxy-3,17-dioxabicyclo[12.3.0]heptadecane-15-carboximidamide.

Molecular Properties

Compound Name(9R,11R)-9-methoxy-1,5,7,9,11-pentamethyl-4,6,12,16-tetraoxo-N'-phenylmethoxy-3,17-dioxabicyclo[12.3.0]heptadecane-15-carboximidamide
PubChem CID130242364
Molecular FormulaC29H40N2O8
Molecular Weight544.65 g/mol
Exact Mass544.28
IUPAC Name(9R,11R)-9-methoxy-1,5,7,9,11-pentamethyl-4,6,12,16-tetraoxo-N'-phenylmethoxy-3,17-dioxabicyclo[12.3.0]heptadecane-15-carboximidamide
SMILESCO[C@@]1(C)CC(C)C(=O)C(C)C(=O)OCC2(C)OC(=O)C(/C(N)=N/OCc3ccccc3)C2CC(=O)[C@H](C)C1
InChIInChI=1S/C29H40N2O8/c1-17-13-28(4,36-6)14-18(2)24(33)19(3)26(34)37-16-29(5)21(12-22(17)32)23(27(35)39-29)25(30)31-38-15-20-10-8-7-9-11-20/h7-11,17-19,21,23H,12-16H2,1-6H3,(H2,30,31)/t17-,18?,19?,21?,23?,28-,29?/m1/s1
InChIKeyDZJZDPGYDBBBGX-ROPHJGENSA-N
XLogP3.20
TPSA143.58 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500544.65
LogP ≤ 53.20
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': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze (9R,11R)-9-methoxy-1,5,7,9,11-pentamethyl-4,6,12,16-tetraoxo-N'-phenylmethoxy-3,17-dioxabicyclo[12.3.0]heptadecane-15-carboximidamide with MolForge

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Related Compounds

(1R,2S,5S,7R,9R,11R,13R,14S,15R)-2,5-difluoro-9-methoxy-1,5,7,9,11,13-hexamethyl-4,6,12,16-tetraoxo-N'-phenylmethoxy-3,17-dioxabicyclo[12.3.0]heptadecane-15-carboximidamide
CID 88535117
3,3,5-trimethyl-5-[(E)-C-methyl-N-phenylmethoxycarbonimidoyl]cyclohexan-1-amine
CID 20692217
[(Z)-[amino-[(1R,2S,5S,7R,9R,11R,13R,14S,15R)-5-fluoro-9-methoxy-1,2,5,7,9,11,13-heptamethyl-4,6,12,16-tetraoxo-3,17-dioxabicyclo[12.3.0]heptadecan-15-yl]methylidene]amino]oxymethylphosphinous acid
CID 130242337
benzyl (4S)-4-methyl-2-oxo-1,3-dioxolane-4-carboxylate
CID 67253255
(2E)-2-phenylmethoxyiminopropanamide
CID 6108919
benzyl 2-oxooxetane-3-carboxylate
CID 102128365
(3R,4S,5R)-5-ethyl-4,5-dimethyl-3-phenylmethoxyoxolan-2-one
CID 118068857
N-[(13Z)-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 23548154
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
benzyl (3aS,6aR)-5',5'-dimethyl-2-oxospiro[1,3,3a,4,6,6a-hexahydropentalene-5,2'-1,3-dioxane]-1-carboxylate
CID 54298428
(3R,4R)-4-methyl-4-phenyl-3-(phenylmethoxyamino)oxolan-2-one
CID 162397018
methyl (2Z)-2-(1-adamantyl)-2-phenylmethoxyiminoacetate
CID 15505129

Frequently Asked Questions

What is the IUPAC name of (9R,11R)-9-methoxy-1,5,7,9,11-pentamethyl-4,6,12,16-tetraoxo-N'-phenylmethoxy-3,17-dioxabicyclo[12.3.0]heptadecane-15-carboximidamide?
The IUPAC name of (9R,11R)-9-methoxy-1,5,7,9,11-pentamethyl-4,6,12,16-tetraoxo-N'-phenylmethoxy-3,17-dioxabicyclo[12.3.0]heptadecane-15-carboximidamide (CID 130242364) is (9R,11R)-9-methoxy-1,5,7,9,11-pentamethyl-4,6,12,16-tetraoxo-N'-phenylmethoxy-3,17-dioxabicyclo[12.3.0]heptadecane-15-carboximidamide.
What is the SMILES notation for (9R,11R)-9-methoxy-1,5,7,9,11-pentamethyl-4,6,12,16-tetraoxo-N'-phenylmethoxy-3,17-dioxabicyclo[12.3.0]heptadecane-15-carboximidamide?
The canonical SMILES for (9R,11R)-9-methoxy-1,5,7,9,11-pentamethyl-4,6,12,16-tetraoxo-N'-phenylmethoxy-3,17-dioxabicyclo[12.3.0]heptadecane-15-carboximidamide is CO[C@@]1(C)CC(C)C(=O)C(C)C(=O)OCC2(C)OC(=O)C(/C(N)=N/OCc3ccccc3)C2CC(=O)[C@H](C)C1.
What is the InChIKey of (9R,11R)-9-methoxy-1,5,7,9,11-pentamethyl-4,6,12,16-tetraoxo-N'-phenylmethoxy-3,17-dioxabicyclo[12.3.0]heptadecane-15-carboximidamide?
The InChIKey is DZJZDPGYDBBBGX-ROPHJGENSA-N. The full InChI is InChI=1S/C29H40N2O8/c1-17-13-28(4,36-6)14-18(2)24(33)19(3)26(34)37-16-29(5)21(12-22(17)32)23(27(35)39-29)25(30)31-38-15-20-10-8-7-9-11-20/h7-11,17-19,21,23H,12-16H2,1-6H3,(H2,30,31)/t17-,18?,19?,21?,23?,28-,29?/m1/s1.
What are the key properties of (9R,11R)-9-methoxy-1,5,7,9,11-pentamethyl-4,6,12,16-tetraoxo-N'-phenylmethoxy-3,17-dioxabicyclo[12.3.0]heptadecane-15-carboximidamide?
(9R,11R)-9-methoxy-1,5,7,9,11-pentamethyl-4,6,12,16-tetraoxo-N'-phenylmethoxy-3,17-dioxabicyclo[12.3.0]heptadecane-15-carboximidamide has a molecular weight of 544.65 g/mol, XLogP of 3.20, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (9R,11R)-9-methoxy-1,5,7,9,11-pentamethyl-4,6,12,16-tetraoxo-N'-phenylmethoxy-3,17-dioxabicyclo[12.3.0]heptadecane-15-carboximidamide is sourced from PubChem (CID 130242364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).