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

C31H41BrN2O4S — CID 127037965

IUPAC(1R,4aS,9E,10aR)-6-bromo-1,4a-dimethyl-7-propan-2-yl-9-[6-(thiophene-2-carbonylamino)hexoxyimino]-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\OCCCCCCNC(=O)c1cccs1
InChIInChI=1S/C31H41BrN2O4S/c1-20(2)21-17-22-23(18-24(21)32)30(3)12-10-13-31(4,29(36)37)27(30)19-25(22)34-38-15-8-6-5-7-14-33-28(35)26-11-9-16-39-26/h9,11,16-18,20,27H,5-8,10,12-15,19H2,1-4H3,(H,33,35)(H,36,37)/b34-25+/t27-,30-,31-/m1/s1
InChIKeyLTXJQGGXKCGWOZ-YJFIQHFVSA-N
MW617.65 g/mol
LogP7.90
Rot. Bonds11

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

(1R,4aS,9E,10aR)-6-bromo-1,4a-dimethyl-7-propan-2-yl-9-[6-(thiophene-2-carbonylamino)hexoxyimino]-3,4,10,10a-tetrahydro-2H-phenanthrene-1-carboxylic acid (PubChem CID 127037965) has the molecular formula C31H41BrN2O4S and a molecular weight of 617.65 g/mol. Its IUPAC name is (1R,4aS,9E,10aR)-6-bromo-1,4a-dimethyl-7-propan-2-yl-9-[6-(thiophene-2-carbonylamino)hexoxyimino]-3,4,10,10a-tetrahydro-2H-phenanthrene-1-carboxylic acid.

Molecular Properties

Compound Name(1R,4aS,9E,10aR)-6-bromo-1,4a-dimethyl-7-propan-2-yl-9-[6-(thiophene-2-carbonylamino)hexoxyimino]-3,4,10,10a-tetrahydro-2H-phenanthrene-1-carboxylic acid
PubChem CID127037965
Molecular FormulaC31H41BrN2O4S
Molecular Weight617.65 g/mol
Exact Mass616.20
IUPAC Name(1R,4aS,9E,10aR)-6-bromo-1,4a-dimethyl-7-propan-2-yl-9-[6-(thiophene-2-carbonylamino)hexoxyimino]-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\OCCCCCCNC(=O)c1cccs1
InChIInChI=1S/C31H41BrN2O4S/c1-20(2)21-17-22-23(18-24(21)32)30(3)12-10-13-31(4,29(36)37)27(30)19-25(22)34-38-15-8-6-5-7-14-33-28(35)26-11-9-16-39-26/h9,11,16-18,20,27H,5-8,10,12-15,19H2,1-4H3,(H,33,35)(H,36,37)/b34-25+/t27-,30-,31-/m1/s1
InChIKeyLTXJQGGXKCGWOZ-YJFIQHFVSA-N
XLogP7.90
TPSA87.99 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500617.65
LogP ≤ 57.90
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-7-propan-2-yl-9-[6-(thiophene-2-carbonylamino)hexoxyimino]-3,4,10,10a-tetrahydro-2H-phenanthrene-1-carboxylic acid?
The IUPAC name of (1R,4aS,9E,10aR)-6-bromo-1,4a-dimethyl-7-propan-2-yl-9-[6-(thiophene-2-carbonylamino)hexoxyimino]-3,4,10,10a-tetrahydro-2H-phenanthrene-1-carboxylic acid (CID 127037965) is (1R,4aS,9E,10aR)-6-bromo-1,4a-dimethyl-7-propan-2-yl-9-[6-(thiophene-2-carbonylamino)hexoxyimino]-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-7-propan-2-yl-9-[6-(thiophene-2-carbonylamino)hexoxyimino]-3,4,10,10a-tetrahydro-2H-phenanthrene-1-carboxylic acid?
The canonical SMILES for (1R,4aS,9E,10aR)-6-bromo-1,4a-dimethyl-7-propan-2-yl-9-[6-(thiophene-2-carbonylamino)hexoxyimino]-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\OCCCCCCNC(=O)c1cccs1.
What is the InChIKey of (1R,4aS,9E,10aR)-6-bromo-1,4a-dimethyl-7-propan-2-yl-9-[6-(thiophene-2-carbonylamino)hexoxyimino]-3,4,10,10a-tetrahydro-2H-phenanthrene-1-carboxylic acid?
The InChIKey is LTXJQGGXKCGWOZ-YJFIQHFVSA-N. The full InChI is InChI=1S/C31H41BrN2O4S/c1-20(2)21-17-22-23(18-24(21)32)30(3)12-10-13-31(4,29(36)37)27(30)19-25(22)34-38-15-8-6-5-7-14-33-28(35)26-11-9-16-39-26/h9,11,16-18,20,27H,5-8,10,12-15,19H2,1-4H3,(H,33,35)(H,36,37)/b34-25+/t27-,30-,31-/m1/s1.
What are the key properties of (1R,4aS,9E,10aR)-6-bromo-1,4a-dimethyl-7-propan-2-yl-9-[6-(thiophene-2-carbonylamino)hexoxyimino]-3,4,10,10a-tetrahydro-2H-phenanthrene-1-carboxylic acid?
(1R,4aS,9E,10aR)-6-bromo-1,4a-dimethyl-7-propan-2-yl-9-[6-(thiophene-2-carbonylamino)hexoxyimino]-3,4,10,10a-tetrahydro-2H-phenanthrene-1-carboxylic acid has a molecular weight of 617.65 g/mol, XLogP of 7.90, 11 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-7-propan-2-yl-9-[6-(thiophene-2-carbonylamino)hexoxyimino]-3,4,10,10a-tetrahydro-2H-phenanthrene-1-carboxylic acid is sourced from PubChem (CID 127037965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).