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

C28H35BrN2O4S — CID 127037963

IUPAC(1R,4aS,9E,10aR)-6-bromo-1,4a-dimethyl-7-propan-2-yl-9-[3-(thiophene-2-carbonylamino)propoxyimino]-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\OCCCNC(=O)c1cccs1
InChIInChI=1S/C28H35BrN2O4S/c1-17(2)18-14-19-20(15-21(18)29)27(3)9-6-10-28(4,26(33)34)24(27)16-22(19)31-35-12-7-11-30-25(32)23-8-5-13-36-23/h5,8,13-15,17,24H,6-7,9-12,16H2,1-4H3,(H,30,32)(H,33,34)/b31-22+/t24-,27-,28-/m1/s1
InChIKeyKVKSEVSIFIHAPQ-FSRAXSAZSA-N
MW575.57 g/mol
LogP6.73
Rot. Bonds8

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

(1R,4aS,9E,10aR)-6-bromo-1,4a-dimethyl-7-propan-2-yl-9-[3-(thiophene-2-carbonylamino)propoxyimino]-3,4,10,10a-tetrahydro-2H-phenanthrene-1-carboxylic acid (PubChem CID 127037963) 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-7-propan-2-yl-9-[3-(thiophene-2-carbonylamino)propoxyimino]-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-[3-(thiophene-2-carbonylamino)propoxyimino]-3,4,10,10a-tetrahydro-2H-phenanthrene-1-carboxylic acid
PubChem CID127037963
Molecular FormulaC28H35BrN2O4S
Molecular Weight575.57 g/mol
Exact Mass574.15
IUPAC Name(1R,4aS,9E,10aR)-6-bromo-1,4a-dimethyl-7-propan-2-yl-9-[3-(thiophene-2-carbonylamino)propoxyimino]-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\OCCCNC(=O)c1cccs1
InChIInChI=1S/C28H35BrN2O4S/c1-17(2)18-14-19-20(15-21(18)29)27(3)9-6-10-28(4,26(33)34)24(27)16-22(19)31-35-12-7-11-30-25(32)23-8-5-13-36-23/h5,8,13-15,17,24H,6-7,9-12,16H2,1-4H3,(H,30,32)(H,33,34)/b31-22+/t24-,27-,28-/m1/s1
InChIKeyKVKSEVSIFIHAPQ-FSRAXSAZSA-N
XLogP6.73
TPSA87.99 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500575.57
LogP ≤ 56.73
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-[3-(thiophene-2-carbonylamino)propoxyimino]-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-[3-(thiophene-2-carbonylamino)propoxyimino]-3,4,10,10a-tetrahydro-2H-phenanthrene-1-carboxylic acid (CID 127037963) is (1R,4aS,9E,10aR)-6-bromo-1,4a-dimethyl-7-propan-2-yl-9-[3-(thiophene-2-carbonylamino)propoxyimino]-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-[3-(thiophene-2-carbonylamino)propoxyimino]-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-[3-(thiophene-2-carbonylamino)propoxyimino]-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\OCCCNC(=O)c1cccs1.
What is the InChIKey of (1R,4aS,9E,10aR)-6-bromo-1,4a-dimethyl-7-propan-2-yl-9-[3-(thiophene-2-carbonylamino)propoxyimino]-3,4,10,10a-tetrahydro-2H-phenanthrene-1-carboxylic acid?
The InChIKey is KVKSEVSIFIHAPQ-FSRAXSAZSA-N. The full InChI is InChI=1S/C28H35BrN2O4S/c1-17(2)18-14-19-20(15-21(18)29)27(3)9-6-10-28(4,26(33)34)24(27)16-22(19)31-35-12-7-11-30-25(32)23-8-5-13-36-23/h5,8,13-15,17,24H,6-7,9-12,16H2,1-4H3,(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-7-propan-2-yl-9-[3-(thiophene-2-carbonylamino)propoxyimino]-3,4,10,10a-tetrahydro-2H-phenanthrene-1-carboxylic acid?
(1R,4aS,9E,10aR)-6-bromo-1,4a-dimethyl-7-propan-2-yl-9-[3-(thiophene-2-carbonylamino)propoxyimino]-3,4,10,10a-tetrahydro-2H-phenanthrene-1-carboxylic acid has a molecular weight of 575.57 g/mol, XLogP of 6.73, 8 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-[3-(thiophene-2-carbonylamino)propoxyimino]-3,4,10,10a-tetrahydro-2H-phenanthrene-1-carboxylic acid is sourced from PubChem (CID 127037963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).