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

C27H32Br2N2O4S — CID 127037959

IUPAC(1R,4aS,9E,10aR)-6-bromo-9-[2-[(4-bromothiophene-2-carbonyl)amino]ethoxyimino]-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\OCCNC(=O)c1cc(Br)cs1
InChIInChI=1S/C27H32Br2N2O4S/c1-15(2)17-11-18-19(12-20(17)29)26(3)6-5-7-27(4,25(33)34)23(26)13-21(18)31-35-9-8-30-24(32)22-10-16(28)14-36-22/h10-12,14-15,23H,5-9,13H2,1-4H3,(H,30,32)(H,33,34)/b31-21+/t23-,26-,27-/m1/s1
InChIKeyLXCHTWKDPXYZJA-ICRTUDFFSA-N
MW640.44 g/mol
LogP7.10
Rot. Bonds7

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

(1R,4aS,9E,10aR)-6-bromo-9-[2-[(4-bromothiophene-2-carbonyl)amino]ethoxyimino]-1,4a-dimethyl-7-propan-2-yl-3,4,10,10a-tetrahydro-2H-phenanthrene-1-carboxylic acid (PubChem CID 127037959) has the molecular formula C27H32Br2N2O4S and a molecular weight of 640.44 g/mol. Its IUPAC name is (1R,4aS,9E,10aR)-6-bromo-9-[2-[(4-bromothiophene-2-carbonyl)amino]ethoxyimino]-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-[2-[(4-bromothiophene-2-carbonyl)amino]ethoxyimino]-1,4a-dimethyl-7-propan-2-yl-3,4,10,10a-tetrahydro-2H-phenanthrene-1-carboxylic acid
PubChem CID127037959
Molecular FormulaC27H32Br2N2O4S
Molecular Weight640.44 g/mol
Exact Mass638.04
IUPAC Name(1R,4aS,9E,10aR)-6-bromo-9-[2-[(4-bromothiophene-2-carbonyl)amino]ethoxyimino]-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\OCCNC(=O)c1cc(Br)cs1
InChIInChI=1S/C27H32Br2N2O4S/c1-15(2)17-11-18-19(12-20(17)29)26(3)6-5-7-27(4,25(33)34)23(26)13-21(18)31-35-9-8-30-24(32)22-10-16(28)14-36-22/h10-12,14-15,23H,5-9,13H2,1-4H3,(H,30,32)(H,33,34)/b31-21+/t23-,26-,27-/m1/s1
InChIKeyLXCHTWKDPXYZJA-ICRTUDFFSA-N
XLogP7.10
TPSA87.99 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500640.44
LogP ≤ 57.10
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-9-[2-[(4-bromothiophene-2-carbonyl)amino]ethoxyimino]-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-[2-[(4-bromothiophene-2-carbonyl)amino]ethoxyimino]-1,4a-dimethyl-7-propan-2-yl-3,4,10,10a-tetrahydro-2H-phenanthrene-1-carboxylic acid (CID 127037959) is (1R,4aS,9E,10aR)-6-bromo-9-[2-[(4-bromothiophene-2-carbonyl)amino]ethoxyimino]-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-[2-[(4-bromothiophene-2-carbonyl)amino]ethoxyimino]-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-[2-[(4-bromothiophene-2-carbonyl)amino]ethoxyimino]-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\OCCNC(=O)c1cc(Br)cs1.
What is the InChIKey of (1R,4aS,9E,10aR)-6-bromo-9-[2-[(4-bromothiophene-2-carbonyl)amino]ethoxyimino]-1,4a-dimethyl-7-propan-2-yl-3,4,10,10a-tetrahydro-2H-phenanthrene-1-carboxylic acid?
The InChIKey is LXCHTWKDPXYZJA-ICRTUDFFSA-N. The full InChI is InChI=1S/C27H32Br2N2O4S/c1-15(2)17-11-18-19(12-20(17)29)26(3)6-5-7-27(4,25(33)34)23(26)13-21(18)31-35-9-8-30-24(32)22-10-16(28)14-36-22/h10-12,14-15,23H,5-9,13H2,1-4H3,(H,30,32)(H,33,34)/b31-21+/t23-,26-,27-/m1/s1.
What are the key properties of (1R,4aS,9E,10aR)-6-bromo-9-[2-[(4-bromothiophene-2-carbonyl)amino]ethoxyimino]-1,4a-dimethyl-7-propan-2-yl-3,4,10,10a-tetrahydro-2H-phenanthrene-1-carboxylic acid?
(1R,4aS,9E,10aR)-6-bromo-9-[2-[(4-bromothiophene-2-carbonyl)amino]ethoxyimino]-1,4a-dimethyl-7-propan-2-yl-3,4,10,10a-tetrahydro-2H-phenanthrene-1-carboxylic acid has a molecular weight of 640.44 g/mol, XLogP of 7.10, 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-9-[2-[(4-bromothiophene-2-carbonyl)amino]ethoxyimino]-1,4a-dimethyl-7-propan-2-yl-3,4,10,10a-tetrahydro-2H-phenanthrene-1-carboxylic acid is sourced from PubChem (CID 127037959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).