(1R,4aS,9E,10aR)-6-bromo-1,4a-dimethyl-9-[2-[(5-methylthiophene-2-carbonyl)amino]ethoxyimino]-7-propan-2-yl-3,4,10,10a-tetrahydro-2H-phenanthrene-1-carboxylic acid

C28H35BrN2O4S — CID 127037958

IUPAC(1R,4aS,9E,10aR)-6-bromo-1,4a-dimethyl-9-[2-[(5-methylthiophene-2-carbonyl)amino]ethoxyimino]-7-propan-2-yl-3,4,10,10a-tetrahydro-2H-phenanthrene-1-carboxylic acid
SMILESCc1ccc(C(=O)NCCO/N=C2\C[C@H]3[C@](C)(C(=O)O)CCC[C@]3(C)c3cc(Br)c(C(C)C)cc32)s1
InChIInChI=1S/C28H35BrN2O4S/c1-16(2)18-13-19-20(14-21(18)29)27(4)9-6-10-28(5,26(33)34)24(27)15-22(19)31-35-12-11-30-25(32)23-8-7-17(3)36-23/h7-8,13-14,16,24H,6,9-12,15H2,1-5H3,(H,30,32)(H,33,34)/b31-22+/t24-,27-,28-/m1/s1
InChIKeyZQTNKIZCVCOWAK-FSRAXSAZSA-N
MW575.57 g/mol
LogP6.65
Rot. Bonds7

About (1R,4aS,9E,10aR)-6-bromo-1,4a-dimethyl-9-[2-[(5-methylthiophene-2-carbonyl)amino]ethoxyimino]-7-propan-2-yl-3,4,10,10a-tetrahydro-2H-phenanthrene-1-carboxylic acid

(1R,4aS,9E,10aR)-6-bromo-1,4a-dimethyl-9-[2-[(5-methylthiophene-2-carbonyl)amino]ethoxyimino]-7-propan-2-yl-3,4,10,10a-tetrahydro-2H-phenanthrene-1-carboxylic acid (PubChem CID 127037958) has the molecular formula C28H35BrN2O4S and a molecular weight of 575.57 g/mol. Its IUPAC name is (1R,4aS,9E,10aR)-6-bromo-1,4a-dimethyl-9-[2-[(5-methylthiophene-2-carbonyl)amino]ethoxyimino]-7-propan-2-yl-3,4,10,10a-tetrahydro-2H-phenanthrene-1-carboxylic acid.

Molecular Properties

Compound Name(1R,4aS,9E,10aR)-6-bromo-1,4a-dimethyl-9-[2-[(5-methylthiophene-2-carbonyl)amino]ethoxyimino]-7-propan-2-yl-3,4,10,10a-tetrahydro-2H-phenanthrene-1-carboxylic acid
PubChem CID127037958
Molecular FormulaC28H35BrN2O4S
Molecular Weight575.57 g/mol
Exact Mass574.15
IUPAC Name(1R,4aS,9E,10aR)-6-bromo-1,4a-dimethyl-9-[2-[(5-methylthiophene-2-carbonyl)amino]ethoxyimino]-7-propan-2-yl-3,4,10,10a-tetrahydro-2H-phenanthrene-1-carboxylic acid
SMILESCc1ccc(C(=O)NCCO/N=C2\C[C@H]3[C@](C)(C(=O)O)CCC[C@]3(C)c3cc(Br)c(C(C)C)cc32)s1
InChIInChI=1S/C28H35BrN2O4S/c1-16(2)18-13-19-20(14-21(18)29)27(4)9-6-10-28(5,26(33)34)24(27)15-22(19)31-35-12-11-30-25(32)23-8-7-17(3)36-23/h7-8,13-14,16,24H,6,9-12,15H2,1-5H3,(H,30,32)(H,33,34)/b31-22+/t24-,27-,28-/m1/s1
InChIKeyZQTNKIZCVCOWAK-FSRAXSAZSA-N
XLogP6.65
TPSA87.99 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500575.57
LogP ≤ 56.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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 (1R,4aS,9E,10aR)-6-bromo-1,4a-dimethyl-9-[2-[(5-methylthiophene-2-carbonyl)amino]ethoxyimino]-7-propan-2-yl-3,4,10,10a-tetrahydro-2H-phenanthrene-1-carboxylic acid?
The IUPAC name of (1R,4aS,9E,10aR)-6-bromo-1,4a-dimethyl-9-[2-[(5-methylthiophene-2-carbonyl)amino]ethoxyimino]-7-propan-2-yl-3,4,10,10a-tetrahydro-2H-phenanthrene-1-carboxylic acid (CID 127037958) is (1R,4aS,9E,10aR)-6-bromo-1,4a-dimethyl-9-[2-[(5-methylthiophene-2-carbonyl)amino]ethoxyimino]-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-1,4a-dimethyl-9-[2-[(5-methylthiophene-2-carbonyl)amino]ethoxyimino]-7-propan-2-yl-3,4,10,10a-tetrahydro-2H-phenanthrene-1-carboxylic acid?
The canonical SMILES for (1R,4aS,9E,10aR)-6-bromo-1,4a-dimethyl-9-[2-[(5-methylthiophene-2-carbonyl)amino]ethoxyimino]-7-propan-2-yl-3,4,10,10a-tetrahydro-2H-phenanthrene-1-carboxylic acid is Cc1ccc(C(=O)NCCO/N=C2\C[C@H]3[C@](C)(C(=O)O)CCC[C@]3(C)c3cc(Br)c(C(C)C)cc32)s1.
What is the InChIKey of (1R,4aS,9E,10aR)-6-bromo-1,4a-dimethyl-9-[2-[(5-methylthiophene-2-carbonyl)amino]ethoxyimino]-7-propan-2-yl-3,4,10,10a-tetrahydro-2H-phenanthrene-1-carboxylic acid?
The InChIKey is ZQTNKIZCVCOWAK-FSRAXSAZSA-N. The full InChI is InChI=1S/C28H35BrN2O4S/c1-16(2)18-13-19-20(14-21(18)29)27(4)9-6-10-28(5,26(33)34)24(27)15-22(19)31-35-12-11-30-25(32)23-8-7-17(3)36-23/h7-8,13-14,16,24H,6,9-12,15H2,1-5H3,(H,30,32)(H,33,34)/b31-22+/t24-,27-,28-/m1/s1.
What are the key properties of (1R,4aS,9E,10aR)-6-bromo-1,4a-dimethyl-9-[2-[(5-methylthiophene-2-carbonyl)amino]ethoxyimino]-7-propan-2-yl-3,4,10,10a-tetrahydro-2H-phenanthrene-1-carboxylic acid?
(1R,4aS,9E,10aR)-6-bromo-1,4a-dimethyl-9-[2-[(5-methylthiophene-2-carbonyl)amino]ethoxyimino]-7-propan-2-yl-3,4,10,10a-tetrahydro-2H-phenanthrene-1-carboxylic acid has a molecular weight of 575.57 g/mol, XLogP of 6.65, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,4aS,9E,10aR)-6-bromo-1,4a-dimethyl-9-[2-[(5-methylthiophene-2-carbonyl)amino]ethoxyimino]-7-propan-2-yl-3,4,10,10a-tetrahydro-2H-phenanthrene-1-carboxylic acid is sourced from PubChem (CID 127037958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).