(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

C20H26BrNO3 — CID 52944112

IUPAC(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
SMILESCC(C)c1cc2c(cc1Br)[C@@]1(C)CCC[C@@](C)(C(=O)O)[C@@H]1C/C2=N\O
InChIInChI=1S/C20H26BrNO3/c1-11(2)12-8-13-14(9-15(12)21)19(3)6-5-7-20(4,18(23)24)17(19)10-16(13)22-25/h8-9,11,17,25H,5-7,10H2,1-4H3,(H,23,24)/b22-16+/t17-,19-,20-/m1/s1
InChIKeySVDSECGRWMZCGX-TVWRIYMFSA-N
MW408.34 g/mol
LogP5.30
Rot. Bonds2

About (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

(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 (PubChem CID 52944112) has the molecular formula C20H26BrNO3 and a molecular weight of 408.34 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID52944112
Molecular FormulaC20H26BrNO3
Molecular Weight408.34 g/mol
Exact Mass407.11
IUPAC Name(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
SMILESCC(C)c1cc2c(cc1Br)[C@@]1(C)CCC[C@@](C)(C(=O)O)[C@@H]1C/C2=N\O
InChIInChI=1S/C20H26BrNO3/c1-11(2)12-8-13-14(9-15(12)21)19(3)6-5-7-20(4,18(23)24)17(19)10-16(13)22-25/h8-9,11,17,25H,5-7,10H2,1-4H3,(H,23,24)/b22-16+/t17-,19-,20-/m1/s1
InChIKeySVDSECGRWMZCGX-TVWRIYMFSA-N
XLogP5.30
TPSA69.89 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.34
LogP ≤ 55.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(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
(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)-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)-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,4aR,10aS)-1,4a-dimethyl-9-oxo-7-propan-2-yl-3,4,10,10a-tetrahydro-2H-phenanthrene-1-carboxylic acid
CID 51520203
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
(4aS)-6-[(E)-N-hydroxy-C-propan-2-ylcarbonimidoyl]-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylic acid
CID 175303787
(1R,4aR,10aS)-1,4a-dimethyl-7-propan-2-yl-6-sulfo-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylic acid
CID 3070413
(1R,4aS)-6-[(E)-N-hydroxy-C-phenylcarbonimidoyl]-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylic acid
CID 141365677
(1R,4aS,9Z,10aR)-N-[(2S)-1-(2-chloroanilino)-1-oxo-3-phenylpropan-2-yl]-9-hydroxyimino-1,4a-dimethyl-7-propan-2-yl-3,4,10,10a-tetrahydro-2H-phenanthrene-1-carboxamide
CID 118724761
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

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC(C)c1cc2c(cc1Br)[C@@]1(C)CCC[C@@](C)(C(=O)O)[C@@H]1C/C2=N\O.
What is the InChIKey of (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?
The InChIKey is SVDSECGRWMZCGX-TVWRIYMFSA-N. The full InChI is InChI=1S/C20H26BrNO3/c1-11(2)12-8-13-14(9-15(12)21)19(3)6-5-7-20(4,18(23)24)17(19)10-16(13)22-25/h8-9,11,17,25H,5-7,10H2,1-4H3,(H,23,24)/b22-16+/t17-,19-,20-/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 408.34 g/mol, XLogP of 5.30, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 52944112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).