(1R,4aS,9E)-6-bromo-9-methoxyimino-1,4a-dimethyl-7-propan-2-yl-3,4,10,10a-tetrahydro-2H-phenanthrene-1-carboxylic acid

C21H28BrNO3 — CID 135205397

IUPAC(1R,4aS,9E)-6-bromo-9-methoxyimino-1,4a-dimethyl-7-propan-2-yl-3,4,10,10a-tetrahydro-2H-phenanthrene-1-carboxylic acid
SMILESCO/N=C1\CC2[C@](C)(C(=O)O)CCC[C@]2(C)c2cc(Br)c(C(C)C)cc21
InChIInChI=1S/C21H28BrNO3/c1-12(2)13-9-14-15(10-16(13)22)20(3)7-6-8-21(4,19(24)25)18(20)11-17(14)23-26-5/h9-10,12,18H,6-8,11H2,1-5H3,(H,24,25)/b23-17+/t18?,20-,21-/m1/s1
InChIKeyIVNAMJVELCSITJ-DZWUENDTSA-N
MW422.36 g/mol
LogP5.48
Rot. Bonds3

About (1R,4aS,9E)-6-bromo-9-methoxyimino-1,4a-dimethyl-7-propan-2-yl-3,4,10,10a-tetrahydro-2H-phenanthrene-1-carboxylic acid

(1R,4aS,9E)-6-bromo-9-methoxyimino-1,4a-dimethyl-7-propan-2-yl-3,4,10,10a-tetrahydro-2H-phenanthrene-1-carboxylic acid (PubChem CID 135205397) has the molecular formula C21H28BrNO3 and a molecular weight of 422.36 g/mol. Its IUPAC name is (1R,4aS,9E)-6-bromo-9-methoxyimino-1,4a-dimethyl-7-propan-2-yl-3,4,10,10a-tetrahydro-2H-phenanthrene-1-carboxylic acid.

Molecular Properties

Compound Name(1R,4aS,9E)-6-bromo-9-methoxyimino-1,4a-dimethyl-7-propan-2-yl-3,4,10,10a-tetrahydro-2H-phenanthrene-1-carboxylic acid
PubChem CID135205397
Molecular FormulaC21H28BrNO3
Molecular Weight422.36 g/mol
Exact Mass421.13
IUPAC Name(1R,4aS,9E)-6-bromo-9-methoxyimino-1,4a-dimethyl-7-propan-2-yl-3,4,10,10a-tetrahydro-2H-phenanthrene-1-carboxylic acid
SMILESCO/N=C1\CC2[C@](C)(C(=O)O)CCC[C@]2(C)c2cc(Br)c(C(C)C)cc21
InChIInChI=1S/C21H28BrNO3/c1-12(2)13-9-14-15(10-16(13)22)20(3)7-6-8-21(4,19(24)25)18(20)11-17(14)23-26-5/h9-10,12,18H,6-8,11H2,1-5H3,(H,24,25)/b23-17+/t18?,20-,21-/m1/s1
InChIKeyIVNAMJVELCSITJ-DZWUENDTSA-N
XLogP5.48
TPSA58.89 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.36
LogP ≤ 55.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(1R,4aS,9E,10aR)-6-bromo-9-hydroxyimino-1,4a-dimethyl-7-propan-2-yl-3,4,10,10a-tetrahydro-2H-phenanthrene-1-carboxylic acid
CID 52944112
(1R,4aS,9E,10aR)-6-bromo-9-[2-[(5-chlorothiophene-2-carbonyl)amino]ethoxyimino]-1,4a-dimethyl-7-propan-2-yl-3,4,10,10a-tetrahydro-2H-phenanthrene-1-carboxylic acid
CID 127038311
(1R,4aS,9E)-6-iodo-1,4a-dimethyl-7-propan-2-yl-9-prop-2-enoxyimino-3,4,10,10a-tetrahydro-2H-phenanthrene-1-carboxylic acid
CID 121485239
(1R,4aS)-6-iodo-1,4a-dimethyl-9-oxo-7-propan-2-yl-3,4,10,10a-tetrahydro-2H-phenanthrene-1-carboxylic acid
CID 121485264
(1R,4aS,9E,10aR)-5,6,8-trichloro-9-methoxyimino-1,4a-dimethyl-7-propan-2-yl-3,4,10,10a-tetrahydro-2H-phenanthrene-1-carboxylic acid
CID 50898779
methyl (1R,4aS,10aR)-1,4a,6-trimethyl-9-methylidene-7-propan-2-yl-3,4,10,10a-tetrahydro-2H-phenanthrene-1-carboxylate
CID 89086945
(1R,4aR,10aS)-1,4a-dimethyl-9-oxo-7-propan-2-yl-3,4,10,10a-tetrahydro-2H-phenanthrene-1-carboxylic acid
CID 51520203
(1R,4aS,9E,10aR)-5-chloro-1,4a-dimethyl-7-propan-2-yl-9-prop-2-enoxyimino-3,4,10,10a-tetrahydro-2H-phenanthrene-1-carboxylic acid
CID 121485256
methyl (1R,4aS,10aR)-6-bromo-1,4a-dimethyl-7-nitro-9-oxo-3,4,10,10a-tetrahydro-2H-phenanthrene-1-carboxylate
CID 24866930
methyl 2-chloro-8,11a-dimethyl-6-oxo-3-propan-2-yl-5,7,7a,9,10,11-hexahydrobenzo[d][1]benzazepine-8-carboxylate
CID 102581943
methyl (1R,4aS)-1,4a-dimethyl-9-oxo-7-propan-2-yl-3,4,10,10a-tetrahydro-2H-phenanthrene-1-carboxylate
CID 6710737
methyl (1R,4aS,10aR)-5,6-dimethoxy-1,4a-dimethyl-9-oxo-7-propan-2-yl-3,4,10,10a-tetrahydro-2H-phenanthrene-1-carboxylate
CID 11731845

Frequently Asked Questions

What is the IUPAC name of (1R,4aS,9E)-6-bromo-9-methoxyimino-1,4a-dimethyl-7-propan-2-yl-3,4,10,10a-tetrahydro-2H-phenanthrene-1-carboxylic acid?
The IUPAC name of (1R,4aS,9E)-6-bromo-9-methoxyimino-1,4a-dimethyl-7-propan-2-yl-3,4,10,10a-tetrahydro-2H-phenanthrene-1-carboxylic acid (CID 135205397) is (1R,4aS,9E)-6-bromo-9-methoxyimino-1,4a-dimethyl-7-propan-2-yl-3,4,10,10a-tetrahydro-2H-phenanthrene-1-carboxylic acid.
What is the SMILES notation for (1R,4aS,9E)-6-bromo-9-methoxyimino-1,4a-dimethyl-7-propan-2-yl-3,4,10,10a-tetrahydro-2H-phenanthrene-1-carboxylic acid?
The canonical SMILES for (1R,4aS,9E)-6-bromo-9-methoxyimino-1,4a-dimethyl-7-propan-2-yl-3,4,10,10a-tetrahydro-2H-phenanthrene-1-carboxylic acid is CO/N=C1\CC2[C@](C)(C(=O)O)CCC[C@]2(C)c2cc(Br)c(C(C)C)cc21.
What is the InChIKey of (1R,4aS,9E)-6-bromo-9-methoxyimino-1,4a-dimethyl-7-propan-2-yl-3,4,10,10a-tetrahydro-2H-phenanthrene-1-carboxylic acid?
The InChIKey is IVNAMJVELCSITJ-DZWUENDTSA-N. The full InChI is InChI=1S/C21H28BrNO3/c1-12(2)13-9-14-15(10-16(13)22)20(3)7-6-8-21(4,19(24)25)18(20)11-17(14)23-26-5/h9-10,12,18H,6-8,11H2,1-5H3,(H,24,25)/b23-17+/t18?,20-,21-/m1/s1.
What are the key properties of (1R,4aS,9E)-6-bromo-9-methoxyimino-1,4a-dimethyl-7-propan-2-yl-3,4,10,10a-tetrahydro-2H-phenanthrene-1-carboxylic acid?
(1R,4aS,9E)-6-bromo-9-methoxyimino-1,4a-dimethyl-7-propan-2-yl-3,4,10,10a-tetrahydro-2H-phenanthrene-1-carboxylic acid has a molecular weight of 422.36 g/mol, XLogP of 5.48, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,4aS,9E)-6-bromo-9-methoxyimino-1,4a-dimethyl-7-propan-2-yl-3,4,10,10a-tetrahydro-2H-phenanthrene-1-carboxylic acid is sourced from PubChem (CID 135205397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).