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

C30H39BrN2O4S — CID 127037964

IUPAC(1R,4aS,9E,10aR)-6-bromo-1,4a-dimethyl-7-propan-2-yl-9-[5-(thiophene-2-carbonylamino)pentoxyimino]-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\OCCCCCNC(=O)c1cccs1
InChIInChI=1S/C30H39BrN2O4S/c1-19(2)20-16-21-22(17-23(20)31)29(3)11-9-12-30(4,28(35)36)26(29)18-24(21)33-37-14-7-5-6-13-32-27(34)25-10-8-15-38-25/h8,10,15-17,19,26H,5-7,9,11-14,18H2,1-4H3,(H,32,34)(H,35,36)/b33-24+/t26-,29-,30-/m1/s1
InChIKeyAWBYTKMAFBRFFF-UKNWRCAOSA-N
MW603.62 g/mol
LogP7.51
Rot. Bonds10

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

(1R,4aS,9E,10aR)-6-bromo-1,4a-dimethyl-7-propan-2-yl-9-[5-(thiophene-2-carbonylamino)pentoxyimino]-3,4,10,10a-tetrahydro-2H-phenanthrene-1-carboxylic acid (PubChem CID 127037964) has the molecular formula C30H39BrN2O4S and a molecular weight of 603.62 g/mol. Its IUPAC name is (1R,4aS,9E,10aR)-6-bromo-1,4a-dimethyl-7-propan-2-yl-9-[5-(thiophene-2-carbonylamino)pentoxyimino]-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-[5-(thiophene-2-carbonylamino)pentoxyimino]-3,4,10,10a-tetrahydro-2H-phenanthrene-1-carboxylic acid
PubChem CID127037964
Molecular FormulaC30H39BrN2O4S
Molecular Weight603.62 g/mol
Exact Mass602.18
IUPAC Name(1R,4aS,9E,10aR)-6-bromo-1,4a-dimethyl-7-propan-2-yl-9-[5-(thiophene-2-carbonylamino)pentoxyimino]-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\OCCCCCNC(=O)c1cccs1
InChIInChI=1S/C30H39BrN2O4S/c1-19(2)20-16-21-22(17-23(20)31)29(3)11-9-12-30(4,28(35)36)26(29)18-24(21)33-37-14-7-5-6-13-32-27(34)25-10-8-15-38-25/h8,10,15-17,19,26H,5-7,9,11-14,18H2,1-4H3,(H,32,34)(H,35,36)/b33-24+/t26-,29-,30-/m1/s1
InChIKeyAWBYTKMAFBRFFF-UKNWRCAOSA-N
XLogP7.51
TPSA87.99 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500603.62
LogP ≤ 57.51
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-[5-(thiophene-2-carbonylamino)pentoxyimino]-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-[5-(thiophene-2-carbonylamino)pentoxyimino]-3,4,10,10a-tetrahydro-2H-phenanthrene-1-carboxylic acid (CID 127037964) is (1R,4aS,9E,10aR)-6-bromo-1,4a-dimethyl-7-propan-2-yl-9-[5-(thiophene-2-carbonylamino)pentoxyimino]-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-[5-(thiophene-2-carbonylamino)pentoxyimino]-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-[5-(thiophene-2-carbonylamino)pentoxyimino]-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\OCCCCCNC(=O)c1cccs1.
What is the InChIKey of (1R,4aS,9E,10aR)-6-bromo-1,4a-dimethyl-7-propan-2-yl-9-[5-(thiophene-2-carbonylamino)pentoxyimino]-3,4,10,10a-tetrahydro-2H-phenanthrene-1-carboxylic acid?
The InChIKey is AWBYTKMAFBRFFF-UKNWRCAOSA-N. The full InChI is InChI=1S/C30H39BrN2O4S/c1-19(2)20-16-21-22(17-23(20)31)29(3)11-9-12-30(4,28(35)36)26(29)18-24(21)33-37-14-7-5-6-13-32-27(34)25-10-8-15-38-25/h8,10,15-17,19,26H,5-7,9,11-14,18H2,1-4H3,(H,32,34)(H,35,36)/b33-24+/t26-,29-,30-/m1/s1.
What are the key properties of (1R,4aS,9E,10aR)-6-bromo-1,4a-dimethyl-7-propan-2-yl-9-[5-(thiophene-2-carbonylamino)pentoxyimino]-3,4,10,10a-tetrahydro-2H-phenanthrene-1-carboxylic acid?
(1R,4aS,9E,10aR)-6-bromo-1,4a-dimethyl-7-propan-2-yl-9-[5-(thiophene-2-carbonylamino)pentoxyimino]-3,4,10,10a-tetrahydro-2H-phenanthrene-1-carboxylic acid has a molecular weight of 603.62 g/mol, XLogP of 7.51, 10 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-[5-(thiophene-2-carbonylamino)pentoxyimino]-3,4,10,10a-tetrahydro-2H-phenanthrene-1-carboxylic acid is sourced from PubChem (CID 127037964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).